1. J.-B. Le, A. Chen, L. Li, J.-F. Xiong, J.-G. Lan, Y.-P. Liu, M. Iannuzzi, J. Cheng*, Modeling Electrified Pt(111)‐Had/Water Interfaces from Ab Initio Molecular Dynamics, JACS Au, 2021, 1(5), 569.
(DOI: 10.1021/jacsau.1c00108)

2. M. Lin#, X.-S. Liu#, Y.-X. Xiang, F. Wang, Y.-P. Liu, R.-Q. Fu, J. Cheng*, Y. Yang*, Unravelling the Fast Alkali‐Ion Dynamics in Paramagnetic Battery Materials Combined with NMR and Deep‐Potential Molecular Dynamics Simulation, Angew. Chem. Int. Ed. 2021, 60, 2.
(DOI: 10.1002/anie.202102740)

3. J. Huang, L. Zhang, H. Wang, J. Zhao*, J. Cheng*, W. E.*, Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors, J. Chem. Phys. 2021, 154, 094703 (Editor’s Pick).
(DOI: 10.1063/5.0041849)

4. J.-B. Le, Q.-Y. Fan, J.-Q. Li, J. Cheng*, Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface, Sci. Adv. 2020, 6, eabb1219.
(DOI: 10.1126/sciadv.abb1219)

5. Y. Giret*, P. Guo, L.-F. Wang, J. Cheng*, Theoretical Study of Kinetics of Proton Coupled Electron Transfer in Photocatalysis, J. Chem. Phys. 2020, 152, 124705 (2020 Editor’s choice).
(DOI: 10.1063/5.0001825)

6. W.-C. Ma#, S.-J. Xie#, T.-T. Liu#, Q.-Y. Fan, J.-Y. Ye, F.-F. Sun, Z. Jiang, Q.-H. Zhang*, J. Cheng*, Y. Wang*, Electrocatalytic Reduction of CO2 to Ethylene and Ethanol through HHydrogen-assisted C−C Coupling over Fluorine-Modified Copper, Nature Catal. 2020, 3, 478.
(DOI: 10.1038/s41929-020-0450-0)

7. C.-Y. Li, J.-B. Le, Y.-H. Wang, S. C., Z.-L. Yang, J.-F. Li*, J. Cheng*, Z.-Q. Tian, In Situ Probing Electrified Interfacial Water Structures at Atomically Flat Surfaces, Nature Mater. 2019, 18, 697.
(DOI: 10.1038/s41563-019-0356-x)

8. J.-J. Sun, J. Cheng*, Solid-to-Liquid Phase Transitions of Sub-Nanometer Clusters Enhance Chemical Transformation, Nature Commun. 2019, 10, 5400.
(DOI: 10.1038/s41467-019-13509-3)

9. X. Wu#, X. Fan#, S. Xie#, J. Lin, J. Cheng*, Q. Zhang*, L. Chen, Y. Wang*, Solar Energy-Driven Lignin-First Approach to Full Utilization of Lignocellulosic Biomass under Mild Conditions, Nature Catal. 2018, 1, 772.
(DOI: 10.1038/s41929-018-0148-8)

10. J.-B. Le, M. Iannuzzi, A. Cuesta, J. Cheng*, Determining potentials of zero charge of metal vs standard hydrogen electrode from density functional theory based molecular dynamics, Phys. Rev. Lett. 2017, 119, 16801.
(DOI: 10.1103/PhysRevLett.119.016801)

Jie-Qiong Li, Xiao-Jian Wen, Mei Jia, Yong-Bin Zhuang, Xue Zhang,Jia-Bo Le and Jun Cheng. Ab Initio Modeling of Semiconductor-Water Interfaces, Springer Handbook of Inorganic Photochemistry, Springer, Cham, 2022: 399-422.

Jia-Bo Le, Xiao-Hui Yang, Yong-Bing Zhuang, Feng Wang, Jun Cheng. Ab initio modeling of electrochemical interfaces and determination of electrode potentials. Atomic-Scale Modelling of Electrochemical Systems, Wiely, 2021: 173-200.

Jun Cheng, M. Sprik, All-atom computation of the vertical and adiabatic ionization energy of the aqueous hydroxide anion, in Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, S. K. Gosh, P. K. Chattaraj, Eds. CRC press, 2013.

154. Jie-Qiong Li*, Jin-Yuan Hu, Jun Cheng*, Water effect on the band edges of anatase TiO 2 surfaces: A theoretical study on charge migration across surface heterojunctions and facet-dependent photoactivity, Phys. Chem. Chem. Phys 2023, 25, 29143-29154.
(DOI: 10.1039/D3CP03662F)

153. Xiao-Hui Yang, Pei-Bin Kang, Fan-Jie Xu, Yu-Cheng Jin, Yu-Hang Tang, Yan-Yi Su, Jiang-Pen Qiu, Jun Cheng*, Artificial intelligence and computational chemistry: a new perspective for electroplating-surface-interface research, Sci China Chem 2023, 53, 1940-1953.
(DOI: 10.1360/SSC-2023-0142)

152. Feng Wang, Yan Sun, and Jun Cheng*, Switching of Redox Levels Leads to High Reductive Stability in Water-in-Salt Electrolytes, J. Am. Chem. Soc 2023, 145, 4056-4064.
(DOI: 10.1021/jacs.2c11793)

151. Jie-Qiong Li , Yan Sun and Jun Cheng*, Theoretical investigation on water adsorption conformations at aqueous anatase TiO2/water interfaces, J. Mater. Chem. A 2023, 11, 943-952.
(DOI: 10.1039/D2TA07994A)

150. Xiaojian Wen#, Xue-Ting Fan#, Xiangfeng Jin, and Jun Cheng*, Band Alignment of 2D Material-Water Interfaces, J. Phys. Chem. C 2023, 127, 4132-4143.
(DOI: 10.1021/acs.jpcc.3c00220)

149. Yongbin-Zhuang, Jun Cheng*, Deciphering the Anomalous Acidic Tendency of Terminal Water at Rutile(110)-Water Interfaces, J. Phys. Chem. C 2023, 127, 10532-10540.
(DOI: 10.1021/acs.jpcc.3c01870)

148. Jia-Bo Le#, Ao Chen#, Yongbo Kuang, and Jun Cheng*, Molecular understanding of cation effects on double layer and its significance to CO-CO dimerization, NATL SCI REV, 2023, 10, .
(DOI: 10.1093/nsr/nwad105)

147. Xue-Ting Fan#, Xiao-Jian Wen#, Yong-Bin Zhuang, Jun Cheng*, Molecular insight into the GaP(110)-water interface using machine learning accelerated molecular dynamics, J. Energy Chem. 2023, 82, 239-247.
(DOI: 10.1016/j.jechem.2023.03.013)

146. Yong-Bin Zhuang, and Jun Cheng*, Band Alignment of Metal/Oxides-Water Interfaces Using Ab Initio Molecular Dynamics, J. Electrochem. 2023, 29, 1-9.
(DOI: 10.13208/j.electrochem.2216001)

145. Feng Wang, and Jun Cheng*, Understanding the solvation structures of glyme-based electrolytes by machine learning molecular dynamics, J. Struct. Chem. 2023, 42, 100091.
(DOI: 10.1016/j.cjsc.2023.100061)

144. Yu-Xin Guo, Yong-Bin Zhuang*, Jueli Shi, and Jun Cheng*, ChecMatE: A workflow package to automatically generate machine learning potentials and phase diagrams for semiconductor alloys, J. Chem. Phys. 2023, 159, 94801.
(DOI: 10.1063/5.0166858)

143. Yan Sun, Cheng-Rong Wu, Tian-Yi Ding, Jian Gu, Jia-Wei Yan*, Jun Cheng*, and Kelvin H. L. Zhang*, Direct observation of the dynamic reconstructed active phase of perovskite LaNiO3 for the oxygenevolution reaction, Chem. Sci. 2023, 14, 5906-5911.
(DOI: 10.1039/d2sc07034k)

142. Fu-Qiang Gong, Yu-Xin Guo, Qi-Yuan Fan*, Jun Cheng*, Dynamic catalysis of sub-nanometer metal clusters in oxygen dissociation, Next Nanotechnology, 2023, 1, 100002.
(DOI: 10.1016/j.nxnano.2023.100002)

141. Xiang-Ying Li#, Xiang-Feng Jin#, Xiao-Hui Yang#, Xue Wang, Jia-Bo Le* and Jun Cheng*, Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes, J. Chem. Phys. 2023, 158, 84701.
(DOI: 10.1063/5.0139534)

140. Cheng-Rong Wu, Yan Sun, XiaO-Jian Wen, Jia-Ye Zhang, Liang Qiao, Jun Cheng*, Kelvin H.L. Zhang*, Adjusting oxygen vacancies in perovskite LaCoO3 by electrochemical activation to enhance the hydrogen evolution reaction activity in alkaline condition, J Energy Chem. 2023, 76, 226-232.
(DOI: 10.1016/j.jechem.2022.08.035)

139. Yirong Gao, Jianxing Huang, Jun Cheng* & Shou-Hang Bo*, Correlate phonon modes with ion transport via isotope substitution, Sci China Chem 2023, 66, 768-777.
(DOI: 10.1007/s11426-022-1488-9)

138. Sheng Lin, Jun-Bo Ma, Jiang-Jian Fu, Lan Sun*, Hua Zhang*, Jun Cheng*, and Jian-Feng Li, Constructing the Vo-TiO2/Ag/TiO2 Heterojunction for Efficient Photoelectrochemical Nitrogen Reduction to Ammonia, J. Phys. Chem. C 2023, 127, 1345-1354.
(DOI: 10.1021/acs.jpcc.2c08279)

137. Yao-Hui Wang, Xin Jin, Minmin Xue, Mao-Feng Cao, Fan Xu, Gao-Xiang Lin, Jia-Bo Le, Wei-Min Yang, Zhi-Lin Yang, Yang Cao, Yinghui Zhou, Weiwei Cai, Zhuhua Zhang, Jun Cheng*, Wanlin Guo, and Jian-Feng Li*, Characterizing surface-confined interfacial water at graphene surface by in situ Raman spectroscopy, Joule 2023, 7, 1652-1662.
(DOI: 10.1016/j.joule.2023.06.008)

136. Zhenming Cao, Huiqi Lia, Qiyuan Fan, Zhantao Liu, Zitao Chen, Yunchao Sun, Jinyu Ye , Maofeng Cao, Cong Shen, Yaqi Jiang, Miaofang Chi, Jun Cheng*, Hailong Chen*, Zhaoxiong Xie*, Younan Xia, Interstitial carbon atoms enhance both selectivity and activity of rhodium catalysts toward C-C cleavage in direct ethanol fuel cells, Nano Energy 2023, 113, .
(DOI: 10.1016/j.nanoen.2023.108597)

135. Chao Zhang*, Jun Cheng*, Yiming Chen, Maria K Y Chan, Qiong Cai, Rodrigo P Carvalho, Cleber F N Marchiori, Daniel Brandell, C Moyses Araujo, Ming Chen, Xiangyu Ji, Guang Feng, Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne, oshihiko Mandai, Tomooki Hosaka, Mirna Alhanash, Patrik Johansson, Yunze Qiu, Hai Xiao, Michael H Eikerling, Ryosuke Jinnouchi, Marko M Melander, Georg Kastlunger, Assil Bouzid, Alfredo Pasquarello, Seung-Jae Shin, Minho M Kim, Hyungjun Kim, Kathleen Schwarz, Ravishankar Sundararaman, 2023 Roadmap on molecular modelling of electrochemical energy materials, JPhys energy 2023, 5, 41501.
(DOI: 10.1088/2515-7655/acfe9b)

134. Lanping Zeng, Weiying Song, Xiangfeng Jin, Quanfeng He, Lianhuan Han*, Yuan-fei Wu, Corinne Lagrost, b Yann Leroux, Philippe Hapiot, Yang Cao*, Jun Cheng and Dongping Zhan*, Electrochemical regulation of the band gap of single layer graphene: from semimetal to semiconductor, Chem. Sci. 2023, 14, 4500-4505.
(DOI: 10.1039/D2SC06800A)

133. Lijun Zhou, Chongyang Yang, Xiaohui Yang, Jie Zhang, Cong Wang, Wei Wang, Mengyan Li, Xiangchao Lu, Ke Li, Huiping Yang, Han Zhou, Jiajia Chen, Dongping Zhan, Vladimir I. Fal'ko, Jun Cheng, Zhongqun Tian, Andre K. Geim, Yang Cao*, Sheng Hu*, Angstrom‐Scale Electrochemistry at Electrodes with Dimensions Commensurable and Smaller than Individual Reacting Species, Angew. Chem. Int. Ed. 2023, 62, e202314537.
(DOI: 10.1002/anie.202314537)

132. Jun Cheng, Weili Dai, Feixue Gao*, Tao Hang, Rui Huang, Chong Wang, Shenglin Ma, Wenjing Hong, Qing Zhao, Jun Chen, Qilong Ren, Junlin Yang, Shigang Sun*, Fundamentals of interface science for electronically electroplated in chip manufacturing: a review of the 341^st "shuangqing forum", Sci China Chem 2023, 53, 1803-1811.
(DOI: 10.1360/SSC-2023-0184)

131. Qi-Yuan Fan#, Jing-Li Liu#, Fu-Qiang Gong, Ye Wang and Jun Cheng*, Structural dynamics of Ru cluster during nitrogen dissociation in ammonia synthesis, Physical Chemistry Chemical Physics, 2022, 24, 10820-10825.
(DOI: 10.1039/D2CP00678B)

130. Yong-Bin Zhuang#, Rui-Hao Bi#, Jun Cheng*, Resolving the odd-even oscillation of water dissociation at rutile TiO2(110)-water interface by machine learning accelerated molecular dynamics, J. Chem. Phys. 2022, 157, 164701.
(DOI: 10.1063/5.0126333)

129. Ao Chen, Jia-Bo Le*, Yongbo Kuang, Jun Cheng*, Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics, J. Chem. Phys. 2022, 157, 094702 (JCP editors' pick).
(DOI: 10.1063/5.0100678)

128. Juan-Juan Sun#, Qi-Yuan Fan#, Xin Jin, Jing-Li Liu, Tong-Tong Liu, Bin Ren, and Jun Cheng*, Size-dependent phase transitions boost catalytic activity of sub-nanometer gold clusters, J. Chem. Phys. 2022, 156, 144304.
(DOI: 10.1063/5.0084165)

127. Feng Wang, Jun Cheng*, Automated Workflow for Computation of Redox Potentials, Acidity Constants and Solvation Free Energies Accelerated by Machine Learning, J. Chem. Phys. 2022, accepted, .
(DOI: 10.1063/5.0098330)

126. Min Lin, Riqiang Fu, Yuxuan Xiang, Yong Yang*, Jun Cheng*, Combining NMR and molecular dynamics simulations for revealing the alkali-ion transport in solid-state battery materials, Current Opinion in Electrochemistry, 2022, 35, 101048.
(DOI: 10.1016/j.coelec.2022.101048)

125. Chengrong Wu, Yan Sun, Zhenni Yang, Jinyuan Hu, Tian-Yi Ding, Jun Cheng*, and Kelvin H. L. Zhang*, Tuning the Spin State of Co3+ by Crystal Facet Engineering for Enhancing the Oxygen Evolution Reaction Activity, Chemistry of Materials, Chemistry of Materials, 2022, 34, 10509-10516.
(DOI: 10.1021/acs.chemmater.2c02574)

124. Xue-Ting Fan, Xiao-Jian Wen, and Jun Cheng*, Aligning Electronic Energy Levels in Pyridine-Assisted CO2 Activation at the GaP(110)/Water Interface Using Ab Initio Molecular Dynamics, ACS Catal. 2022, 12, 12521-12529.
(DOI: 10.1021/acscatal.2c04121)

123. Feng Wang, Jun Cheng*, Unraveling the origin of reductive stability of super-concentrated electrolytes from first principles and unsupervised machine learning, Chemical Science, 2022, 13, 11570-11576.
(DOI: 10.1039/d2sc04025e)

122. Min Lin, Jingfang Xiong, Mintao Su, Feng Wang, Xiangsi Liu, , Yifan Hou, Riqiang Fu, Yong Yang*, Jun Cheng*, A machine learning protocol for revealing ion transport mechanisms from dynamic NMR shifts in paramagnetic battery materials, Chemical Science, 2022, accepted, .
(DOI: 10.1039/d2sc01306a)

121. Xiao-Hui Yang, Marco Papasizza, Angel Cuesta*, and Jun Cheng* , Water-In-Salt Environment Reduces the Overpotential for Reduction of CO2 to CO2_ in Ionic Liquid/Water Mixtures, ACS Catalysis, 2022, 12, 6770-6780.
(DOI: 10.1021/acscatal.2c00395)

120. Lang Li, Yun-Pei Liu, Jia-Bo Le*, Jun Cheng*, Unraveling molecular structures and ion effects of electric double layers at metal water interfaces, Cell Reports Physical Science, 2022, 3, 100759.
(DOI: 10.1016/j.xcrp.2022.100759)

119. Jie-Qiong Li, Ling-Yi Meng*, Jun Cheng*, Thermodynamic Condition for the Nernstian Response of the Flatband Potential of the Metal Oxide Semiconductor: A Theoretical Study, J. Phys. Chem. C, 2022, 126, 578-587.
(DOI: 10.1021/acs.jpcc.1c07625)

118. Tang Yang, Chengyong Yang, Jiabo Le, Zhiyong Yu, Lingzheng Bu*, Leigang Li, Shuxing Bai, Qi Shao, Zhiwei Hu, Chih-Wen Pao, Jun Cheng*, Yonggang Feng, Xiaoqing Huang*, Atomically isolated Pd sites within Pd-S nanocrystals enable trifunctional catalysis for direct, electrocatalytic and photocatalytic syntheses of H2O2, Nano Research, 2022, 15(3), 1861-1867.
(DOI: 10.1007/s12274-021-3786-0)

117. Jincan Kang, Qi-Yuan Fan, Wei Zhou, Qinghong Zhang, Shun He, Liangxu Yue, Yu Tang, Luan Nguyen, Xiang Yu, Yong You, Haohao Chang, Xi Liu*, Liwei Chen, Yuefeng Liu, Franklin Tao*, Jun Cheng*, Ye Wang*, Iridium boosts the selectivity and stability of cobalt catalysts for syngas to liquid fuels, Chem, 2022, accepted, None.
(DOI: 10.1016/j.chempr.2021.12.016)

116. Jia-Bo Le, Ao Chen, Lang Li, Jing-Fang Xiong, Jinggang Lan, Yun-Pei Liu, Marcella Iannuzzi, Jun Cheng*, Modeling Electrified Pt(111)-H_ad/Water Interfaces from Ab Initio Molecular Dynamics, JACS Au, 2021, 1, 569-577.
(DOI: 10.1021/jacsau.1c00108)

115. Qi-Yuan Fan, Zhong-Hao Shi, Ye Wang, Jun Cheng*, Charge State Dependence of Phase Transition Catalysis of Dynamic Cu Clusters in CO2 Dissociation, J. Phys. Chem. C, 2021, 125, 27615-27623.
(DOI: 10.1021/acs.jpcc.1c08970)

114. Xiao-Hui Yang, Yong-Bin Zhuang, Jia-Xin Zhu, Jia-Bo Le, Jun Cheng*, Recent progress on multiscale modeling of electrochemistry, Wiley Interdisciplinary Reviews-Computational Molecular Science, 2021, 12(1), e1559.
(DOI: 10.1002/wcms.1559)

113. Jia-Bo Le, Xiao-Hui Yang, Yong-Bin Zhuang, Mei Jia, Jun Cheng*, Recent Progress toward Ab Initio Modeling of Electrocatalysis, J. Phys. Chem. Lett. 2021, 12(37), 8924-8931.
(DOI: 10.1021/acs.jpclett.1c02086)

112. Qi-Yuan Fan, Ye Wang, Jun Cheng*, Size-Sensitive Dynamic Catalysis of Subnanometer Cu Clusters in CO2 Dissociation, J. Phys. Chem. Lett. 2021, 12(16), 3891-3897.
(DOI: 10.1021/acs.jpclett.1c00506)

111. Jia-Bo Le, Jun Cheng*, Modeling electrified metal/water interfaces from ab initio molecular dynamics: Structure and Helmholtz capacitance, Curr Opin Electrochem, 2021, 27, 100693.
(DOI: 10.1016/j.coelec.2021.100693)

110. Xiao-Hui Yang, Angel Cuesta*, Jun Cheng*, The energetics of electron and proton transfer to CO2 in aqueous solution, Phys. Chem. Chem. Phys. 2021, 23(38), 22035-22044.
(DOI: 10.1039/d1cp02824c)

109. Jia-Xin Zhu, Jia-Bo Le, Marc T. M. Koper, Katharina Doblhoff-Dier*, Jun Cheng*, Effects of Adsorbed OH on Pt(100)/Water Interfacial Structures and Potential, J. Phys. Chem. C, 2021, 125(39), 21571-21579.
(DOI: 10.1021/acs.jpcc.1c04895)

108. Xiang-Ying Li, Ao Chen, Xiao-Hui Yang, Jia-Xin Zhu, Jia-Bo Le*, Jun Cheng*, Linear Correlation between Water Adsorption Energies and Volta Potential Differences for Metal/water Interfaces, J. Phys. Chem. 2021, 12, 7299-7304.
(DOI: 10.1021/acs.jpclett.1c02001)

107. Mei Jia, Chao Zhang*, Jun Cheng*, Origin of Asymmetric Electric Double Layers at Electrified Oxide/ Electrolyte Interfaces, J. Phys. Chem. Lett. 2021, 12, 4616-4622.
(DOI: 10.1021/acs.jpclett.1c00775)

106. Hai-Hong Zheng#, Yi-Zhen Lu#,Kai-Hang Ye#, Jin-Yuan Hu, Shuai Liu, Jia-Wei Yan, Yu Ye, Yu-Xi Guo, Zhan Lin , Jun Cheng*, Yang Cao*, Atomically thin photoanode of InSe/graphene heterostructure, Nature Commun. 2021, 12, 91.
(DOI: 10.1038/s41467-020-20341-7)

105. Min Lin#, Xiangsi Liu#, Yuxuan Xiang, Feng Wang, Yunpei Liu, Riqiang Fu, Jun Cheng*, Yong Yang*, Unravelling the Fast Alkali-ion Dynamics in Paramagnetic Battery Materials Combined with NMR and Deep-Potential Molecular Dynamics Simulation, Angew. Chem. Int. Ed. 2021, 60, 12547-12553.
(DOI: 10.1002/anie.202102740)

104. Xiaoli Jia, Jingang Jiang, Shihui Zou, Lu Han, Haiyin Zhu, Qing Zhang, Yue Ma, Peng Luo, Peng Wu, Alvaro Mayoral*, Xinbao Han*, Jun Cheng*, Shunai Che*, Library Creation of Ultrasmall Multi-metallic Nanoparticles Confined in Mesoporous MFI Zeolites, Angew. Chem. Int. Ed. 2021, 60(26), 14571-14577.
(DOI: 10.1002/anie.202103007)

103. Shanshan Dong#, Jinyuan Hu#, Shucai Xia#, Binli Wang, Zhiqiang Wang, Tianjun Wang, Wei Chen, Zefeng Ren, Hongjun Fan, Dongxu Dai, Jun Cheng*, Xueming Yang, Chuanyao Zhou*, Origin of the Adsorption-State-Dependent Photoactivity of Methanol on TiO2(110), ACS Catal. 2021, 11, 2620-2630.
(DOI: 10.1021/acscatal.0c03930)

102. Gaoliang Fu, Weiwei Li, Jia-ye Zhang , Mengsha Li, Changjian Li, Ning Li, Qian He, Shibo Xi, Dongchen Qi, Judith L. MacManus-Driscoll, Jun Cheng*, Kelvin Hongliang Zhang*, Facilitating the deprotonation of OH to O through Fe4+-induced itates in Perovskite LaNiO3 enables a fast Oxygen evolution reaction, Small, 2021, 17, 2006930.
(DOI: 10.1002/smll.202006930)

101. Min Lin, Xuerui Yang, Xi Zheng, Jianming Zheng, Jun Cheng*, Yong Yang*, Initial Stages of Oxidation Reactions of Ethylene Carbonate and Fluoroethylene Carbonate on LixCoO2 Surfaces: A DFT Study, Journal of The Electrochemical Society, 2021, 168(5), 20805.
(DOI: 10.1149/1945-7111/abb9cd)

100. Dongzheng Wu, Zhipeng Wen, Hongbei Jiang, Hang Li, Yichao Zhuang, Jiyang Li, Yang Yang, Jing Zeng*, Jun Cheng*, and Jinbao Zhao*, Ultralong-Lifespan Magnesium Batteries Enabled by the Synergetic Manipulation of Oxygen Vacancies and Electronic Conduction, ACS Appl. Mater. Interfaces, 2021, 13, 12049_12058.
(DOI: 10.1021/acsami.1c00170)

99. J.-X. Huang, L.-F. Zhang, H. Wang, J.-B. Zhao*, J. Cheng*, W.-N. E*, Deep Potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors, J. Chem. Phys. 2021, 154, 9094703.
(DOI: 10.1063/5.0041849)

98. Junyu Zhang, Youhong Jiang, Qiyuan Fan#, Mi Qu, Nana He, Junxian Deng, Yue Sun, Jun Cheng*, Hong-Gang Liao*, Shi-Gang Sun*, Atomic Scale Tracking of Single Layer Oxide Formation: Self-Peeling and Phase Transition in Solution, Small Methods, 2021, 5(7), 20001234.
(DOI: 10.1002/smtd.202001234)

97. Zhisen Li, Xiaojian Wen, Fengjiao Chen, Qiuyue Zhang, Qinghua Zhang, Lin Gu, Jun Cheng, Binghui Wu*, Nanfeng Zheng, Hexagonal Nickel as a Highly Durable and Active Catalyst for Hydrogen Evolution, ACS Catal. 2021, 11(14), 8798_8806.
(DOI: 10.1021/acscatal.1c01805)

96. X. C. Huang, W.-W. Li, S. Zhang, F. E. Oropeza, G. Gorni, V. A. de la Peña-O’hea, T.-L. Lee, M. Wu, L.-S. Wang, D.-C. Qi, L. Qiao*, Jun Cheng, K. H. L. Zhang*, Ni3+-induced semiconductor-to-metal transition in spinel nickel cobaltite thin films, Physical Review B, 2021, 104, 125136.
(DOI: 10.1103/PhysRevB.104.125136)

95. J.-B. Le, Q.-Y. Fan, J.-Q. Li, J. Cheng*, Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface, Sci. Adv. 2020, 41, eabb1219.
(DOI: 10.1126/sciadv.abb1219)

94. Qi-Yuan Fan, Juan-Juan Sun, Feng Wang and Jun Cheng*, Adsorption-induced liquid-to-solid phase transition of Cu cluster in catalytic dissociation of CO2, J. Phys. Chem. Lett. 2020, 11, 7954_7959.
(DOI: 10.1021/acs.jpclett.0c02499)

93. Mei Jia, Chao Zhang, Stephen J.Cox, Michiel Sprik, and Jun Cheng*, Computing Surface Acidity Constants of Proton Hopping Groups from Density Functional Theory-Based Molecular Dynamics Application to the SnO2(110)/H2O Interface, J. Chem. Theory Comput. 2020, 16, 6520_6527.
(DOI: 10.1021/acs.jctc.0c00021)

92. Jia-Bo Le, J. Cheng*, Modeling electrochemical interfaces from ab initio molecular dynamics:water adsorption on metal surfaces at potential of zero charge, Curr. Opin. Electrochem, 2020, 19, 129-136.
(DOI: 10.1016/j.coelec.2019.11.008)

91. Jie-Qiong Li, Lingyi Meng*, Michiel Sprik, and Jun Cheng*, Thermodynamic Investigation of Proton/Electron Interplay on the Pourbaix Diagram at the TiO2/Electrolyte Interface, J. Phys. Chem. C, 2020, 124, 19003-19014.
(DOI: 10.1021/acs.jpcc.0c03546)

90. Y. Giret*, P. Guo, L.-F. Wang, and J. Cheng*, Theoretical study of kinetics of proton coupled electron transfer in photocatalysis, J. Chem. Phys. 2020, 152, 124705.
(DOI: 10.1063/5.0001825)

89. Huamin Zhang, Qiyuan Fan, Qinghong Zhang*, Jincan Kang, Ye Wang*, Jun Cheng*, Understanding Catalytic Mechanisms of Alkane Oxychlorination from the Perspective of Energy Levels, J. Phys. Chem. C, 2020, 19, 129-136.
(DOI: 10.1021/acs.jpcc.9b10464)

88. Xuejiao Wu#, Jieqiong Li#, Shunji Xie#, Pengbo Duan, Haikun Zhang, Jun Feng, Qinghong Zhang*, Jun Cheng*, and Ye Wang*, Selectivity control in photocatalytic valorization of biomass-derived platform compounds by surface engineering of titanium oxide, Chem. 2020, 6, 3038-3053.
(DOI: 10.1016/j.chempr.2020.08.014)

87. Peng Xiong#, Huai-Bo Zhao#, Xue-Ting Fan, Liang-Hua Jie, Hao Long, Pin Xu, Zhan-Jiang Liu, Zheng-Jian Wu, Jun Cheng*, Hai-Chao Xu*, Site-selective electrooxidation of methylarenes to aromatic acetals, Nat. Commun. 2020, 11, 2706.
(DOI: 10.1038/s41467-020-16519-8)

86. Marco Papasizza#, Xiao-Hui Yang# , Jun Cheng* and Angel Cuesta*, Electrocatalytic reduction of CO2 in neat and water-containing imidazolium-based ionic liquids, Curr. Opin. Electrochem, 2020, 23, 80-88.
(DOI: 10.1016/j.coelec.2020.04.004)

85. Haikun Zhang#, Shunji Xie#*, Jinyuan Hu ,Xuejiao Wu, Qinghong Zhang, J. Cheng* and Ye Wang *, C-H activations of methanol and ethanol and C-C couplings into diols by zinc-indium-sulfide under visible light, Nat. Commun. 2020, 56, 1176-1179.
(DOI: 10.1039/C9CC09205F)

84. W. Ma#, S. Xie#, T. Liu#, Q. Fan, J. Ye, F. Sun, Z. Jiang, Q. Zhang*, J. Cheng*, Y. Wang*, Electrocatalytic reduction of CO2 to ethylene and ethanol through hydrogen-assisted C-C coupling over fluorine-modified copper, Nat. Catal. 2020, 3, 478-487.
(DOI: 10.1038/s41929-020-0450-0)

83. Tong-De Tan, Xin-Qi Zhu, Mei Jia, Yongjia Lin, Jun Cheng*, Yuanzhi Xia*, Long-Wu Ye*, Stereospecific access to bridged [n.2.1] skeletons through gold-catalyzed tandem reaction of indolyl homopropargyl amides., Chinese Chemical Letters 2020, 31, 1309-1312.
(DOI: 10.1016/j.cclet.2019.10.019)

82. C. Chen#, X.-R. Zhu#, X.-J. Wen#, Y.-Y. Zhou#, L. Zhou, H. Li, L. Tao, Q.-L. Li, S.-Q. Du, T.-T. Liu, D.-F. Yan, C. Xie, Y.-Q. Zou, Y.-Y. Wang, R. Chen, J. Huo, Y.-F. Li*, J. Cheng*, H. Su, X. Zhao, W.-R. Cheng, Q.-H. Liu*, H.-Z. Lin, J. Luo, J. Chen*, M.-D. Dong, K. Cheng, C.-G. Li and S.-Y. Wang*, Coupling N2 and CO2 in H2O to synthesize urea under ambient conditions, Nat. Chem. 2020, 12, 717-724.
(DOI: 10.1038/s41557-020-0481-9)

81. Zhuo Jiang#, Xiao-Hui Xu#, Yan-Hang Ma , Hae Sung Cho , Deng Ding, Chao Wang, Jie Wu, Peter Oleynikov, Mei Jia, Jun Cheng, Yi Zhou, Osamu Terasaki*, Tian-You Peng, Ling Zan* & He-Xiang Deng*, Filling metal-organic framework mesopores with TiO2 for CO2 photoreduction, Nature, 2020, 586, 549_554.
(DOI: 10.1038/s41586-020-2738-2)

80. Jie Wei, Si-Na Qin, Jing-LiL iu, Xiang-Yu Ruan, Zhiqiang Guan, Hao Yan, Di-Ye Wei, Hua Zhang*, Jun Cheng, Hong-Xing Xu, Zhong-Qun Tian,and Jian-Feng Li*, In Situ Raman Monitoring and Manipulating of Interfacial Hydrogen Spillover by Precise Fabrication of Au/TiO2/Pt Sandwich Structures, Angew. Chem. Int. Edit. 2020, 59, 10343-10347.
(DOI: 10.1002/anie.202000426)

79. Min Su#, Jin-Chao Dong#, Jia-Bo Le#, Yu Zhao, Wei-Min Yang, Zhi-Lin Yang, Gary Attard*, Guo-Kun Liu*, Jun Cheng, Yi-Min Wei*, Zhong-Qun Tian, Jian-Feng Li*, In situ Raman study of CO electrooxidation on Pt(hkl) single-crystal surfaces in acidic solution, Angew. Chem. Int. Edit. 2020, 132, 23760-23764.
(DOI: 10.1002/ange.202010431)

78. Qi-Ming Sun#, Ning Wang#, Qi-Yuan Fan, Lei Zeng, Alvaro Mayoral, Shu Miao, Ruo-Ou Yang , Zheng Jiang, Wei Zhou, Ji-Chao Zhang, Tian-Jun Zhang, Jun Xu, Peng Zhang, Jun Cheng, Dong-Chun Yang, Ran Jia, Lin Li, Qing-Hong Zhang, Ye Wang*, Osamu Terasaki, Ji-Hong Yu*, Subnanometer bimetallic platinum-Zinc clusters in zeolites for propane dehydrogenation, Angew. Chem. Int. Edit. 2020, 59, 19450 _19459.
(DOI: 10.1002/anie.202003349)

77. Xiaoqiang Wu, Jingxuan He, Meng Zhang, Zhongran Liu, Sa Zhang, Yang Zhao, Tian Li, Fapei Zhang, Zheng Peng, Ningyan Cheng, Jiaye Zhang, Xiaojian Wen, Yanwu Xie, He Tian, Liang Cao, Lei Bi, Yi Du, Hongliang Zhang, Jun Cheng, Xuguang An, Yimin Lei, Huahai Shen, Jiantuo Gan, Xiaotao Zu, Sean Li, Liang Qiao *, Binary Pd/amorphous-SrRuO3 hybrid film for high stability and fast activity recovery ethanol oxidation electrocatalysis, Nano Energy, 2020, 67, 104247-104247.
(DOI: 10.1016/j.nanoen.2019.104247)

76. Shiyuan Zhou, Jinyuan Hu, Sangui Liu, Jin-Xia Lin, Jun Cheng, Tao Mei*, Xianbao Wang, Hong-Gang Liao*, Ling Huang, Shi-Gang Sun*, Biomimetic micro cell cathode for high performance lithium-sulfur batteries, Nano Energy, 2020, 72, 104680-104680.
(DOI: 10.1016/j.nanoen.2020.104680)

75. Ze-Chao Shen, Yong-Bin Zhuang, Wei-Wei Li, Xiao-Chun Huang, Freddy E. Oropeza,Emiel J. M. Hensen, Jan P. Hofmann, Mei-Yan Cui, Anton Tadich,Dong-Chen Qi, Jun Cheng, Jun Li* and Kelvin H. L. Zhang*, Increased activity in the oxygen evolution reaction by Fe4+-induced hole states in perovskite La1_xSrxFeO3, J. Mater. Chem. A, 2020, 8, 4407-4415.
(DOI: 10.1039/C9TA13313E)

74. Liang Zhang#, Yi Zhou#, Mei Jia#, Yi-Wen He, Wei Hu, Qi Liu, Jing Li, Xiao-Hui Xu, Chao Wang, Anna Carlsson, Sorin Lazar, Arno Meingast, Yan-Hang Ma, Jun Xu, Wen Wen, Zhi-Hong Liu, Jun Cheng, He-Xiang Deng*, Covalent organic framework for efficient two-photon absorption, Matter, 2020, 2, 1049-1063.
(DOI: 10.1016/j.matt.2020.01.019)

73. Yuan Fang, Jin-Chao Dong, Song-Yuan Ding*, Jun Cheng, Juan Miguel Feliu, Jian-Feng Li, Zhong-Qun Tian, Toward a quantitative theoretical method for infrared and Raman spectroscopic studies on single-crystal electrode/liquid interfaces, Chem. Sci. 2020, 11, 1425-1430.
(DOI: 10.1039/C9SC05429D)

72. J.-J. Sun, J. Cheng*, Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation., Nat. Commun. 2019, 10, 5400.
(DOI: 10.1038/s41467-019-13509-3)

71. X.-H Yang, A. Cuesta, Jun Cheng*, Computational Ag/AgCl Reference Electrode from Density Functional Theory-Based Molecular Dynamics., J. Phys. Chem. B. 2019, 123,48, 10224-10232.
(DOI: 10.1021/acs.jpcb.9b06650)

70. X. Zhang, Y. Li, P. Guo, J.-B. Le, Z.-Y. Zhou*, J. Cheng*, S.-G. Sun, Theory on optimizing the activity of electrocatalytic proton coupled electron transfer reactions., J Catal, 2019, 376, 17-24.
(DOI: 10.1016/j.jcat.2019.06.037)

69. C.-Y. Li#, J.-B. Le#, Y.-H. Wang, S. Chen, Z.-L. Yang, J.-F. Li*, J. Cheng*, Z.-Q. Tian, In situ probing electrified interfacial water structures at atomically flat surfaces., Nat. Mater. 2019, 18, 697-701.
(DOI: 10.1038/s41563-019-0356-x)

68. Ya-Hao Wang#, Jia-Bo Le#, Wei-Qiong Li, Jie Wei, Petar M. Radjenovic, Hua Zhang, Xiao-Shun Zhou* ,Jun Cheng*, Zhong-Qun Tian, and Jian-Feng Li*, In situ Spectroscopic Insight into the Origin of the Enhanced Perfor- mance of Bimetallic Nanocatalysts towards the Oxygen Reduction Reaction (ORR), Angew. Chem. Int. Ed. 2019, 58, 16062 _16066.
(DOI: 10.1002/anie.201908907)

67. Hang Li, Chaoyue Liu, Xiangbang Kong, Jun Cheng*, Jinbao Zhao *, Prediction of the heavy charging current effect on nickel-rich/silicon-graphite power batteries based on adiabatic rate calorimetry measurement, J. Mater. Chem. A. 2019, 438, 226971.
(DOI: 10.1016/j.jpowsour.2019.226971)

66. J.-X. Huang, G. Csanyi, J.-B Zhao*, Jun Cheng*, V.-L Deringer*, First-principles study of alkali-metal intercalation in disordered carbon anode materials, J. Mater. Chem. A. 2019, 32,7, 19070 -19080.
(DOI: 10.1039/C9TA05453G)

65. X.-J Zhao#, H. Hou#, X.-T Fan#, Y. Wang, Y.-M. Liu, C. Tang, S.-H. Liu, P.-P. Ding, J. Cheng*, D. Lin, C. Wang, Y. Yang, and Y.-Z. Tan*, Molecular Bilayer Graphene., Nat. Commun. 2019, 10, 3057.
(DOI: 10.1038/s41467-019-11098-9)

64. X.-Y. Huang#, C. Tang#, J.-Q. Li#, L.-C. Chen#, J.-T. Zheng, P. Zhang, J.-B. Le, R.-H. Li, X.-H. Li, J.-Y. Liu*, Y. Yang, J. Shi, Z.-B. Chen, M.-D. Bai, H.-L. Zhang, H.-P. Xia, Jun Cheng*, Z.-Q. Tian and W.-J. Hong*, Electric field-induced selective catalysis of single-molecule reaction., Sci. Adv. 2019, 5(6), eaaw3072..
(DOI: 10.1126/sciadv.aaw3072)

63. G. Fu, X. Wen, S. Xi, Z. Chen, W. Li, J.-Y Zhang, A. Tadich, R. Wu, D.-C. Qi, Y. Du, Jun Cheng*, Kelvin H. L. Zhang*, Tuning the Electronic Structure of NiO via Li Doping for the Fast Oxygen Evolution Reaction., Chem. Mater. 2019, 31, 419-428.
(DOI: 10.1021/acs.chemmater.8b03776)

62. Huiqi Li#,Qiyuan Fan#, Jinyu Ye, Zhenming Cao, Zifan Ma, Yaqi Jiang*, Jiawei Zhang, Jun Cheng*,Zhaoxiong Xie*, Lansun Zheng, Excavated Rh nanobranches boost ethanol electro-oxidation., Mater. Today Energy, 2019, 11, 120-127.
(DOI: 10.1016/j.mtener.2018.11.005)

61. N. Bodappa, M. Su, Y. Zhao, J. Le, W. Yang, P. Radjenovic, C. Dong, J. Cheng, Z. Tian, and J. Li*, Early stages of electrochemical oxidation of Cu(111) and polycrystalline Cu surfaces revealed by in situ Raman spectroscopy., J. Am. Chem. Soc. 2019, 141, 12192.
(DOI: 10.1021/jacs.9b04638)

60. Ghulam Hussain#, Laura Pe rez-Martínez#, Jia-Bo Le# , Marco Papasizza , Gema Cabello, Jun Cheng , Angel Cuesta*, How cations determine the interfacial potential profile:Relevance for the CO2 reduction reaction, Electrochimica Acta. 2019, 327, 135055.
(DOI: 10.1016/j.electacta.2019.135055)

59. Juan-Juan Sun#, Hai-Sheng Su#, Hui-Li Yue, Sheng-Chao Huang, Teng-Xiang Huang, Shu Hu, Matthew M. Sartin , Jun Cheng, and Bin Ren*, Role of Adsorption Orientation in Surface Plasmon-Driven Coupling Reactions Studied by Tip-Enhanced Raman Spectroscopy., J. Phys. Chem. Lett. 2019, 10(10), 2306-2312.
(DOI: 10.1021/acs.jpclett.9b00203.s001)

58. J.-B. Le, Q.-Y. Fan, L. Perez-Martinez, A. Cuesta, J. Cheng*, Theoretical insight into the vibrational spectra of metal-water interfaces from density functional theory based molecular dynamics, Phys. Chem. Chem. Phys. 2018, 20, 11554-11558.
(DOI: 10.1039/C8CP00615F)

57. J.-B. Le, A. Cuesta, J. Cheng*, The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics, J. Electroanal. Chem. 2018, 819, 87-94.
(DOI: 10.1016/j.jelechem.2017.09.002)

56. X.-J. Wu#, X.-T. Fan#, S. Xie#, J. Lin, J. Cheng*, Q.-H. Zhuang*, L. Chen, Y. Wang*, Solar energy-driven lignin-first approach to full utilization of lignocellulosic biomass under mild conditions, Nature Catal. 2018, 1, 772-780.
(DOI: 10.1038/s41929-018-0148-8)

55. S. Xie#, Z. Shen#, J. Deng#, P. Guo#, Q. Zhang, H. Zhang, C. Ma, Z. Jiang, J. Cheng*, D. Deng*, Y. Wang*, Visible light-driven C-H activation and C-C coupling of methanol into ethylene glycol, Nature Commun. 2018, 9, 1181.
(DOI: 10.1038/s41467-018-03543-y)

54. M. He, X. Liu*, J. Cheng, X. Lu, C. Zhang, and R. Wang, Uranyl arsenate complexes in aqueous solution:insights from first-principles molecular dynamics simulations, Inorg. Chem. 2018, 57, 5801-5809.
(DOI: 10.1021/acs.inorgchem.8b00136)

53. Q. Xie#, H. Zhang#, J. Kang, J. Cheng, Q. Zhang*, Y. Wang*, Oxidative dehydrogenation of propane to propylene in the presence of HCl catalyzed by CeO2 and NiO-modified CeO2 nanocrystals, ACS Catal. 2018, 8, 4902-4916.
(DOI: 10.1021/acscatal.8b00650)

52. J. Zhang, J. Ye, Q.-Y. Fan, Y. Jiang, Y. Zhu, H. Li, Z. Cao, Q. Kuang*, J. Cheng, J. Zheng, Z. Xie*, Cyclic Penta-Twinned Rhodium Nanobranches as Superior Catalysts for Ethanol Electro-oxidation, J. Am. Chem. Soc. 2018, 140, 11232-11240.
(DOI: 10.1021/jacs.8b03080)

51. J.-B. Le, M. Iannuzzi, A. Cuesta, J. Cheng*, Determining potentials of zero charge of metal vs standard hydrogen electrode from density functional theory based molecular dynamics, Phys. Rev. Lett. 2017, 119, 16801.
(DOI: 10.1103/PhysRevLett.119.016801)

50. X.-T. Fan, M. Jia, M.-H. Lee, J. Cheng*, Water effect on band alignment of GaP:A theoretical insight into pyridinium catalyzed CO2 reduction, Phys. Chem. Chem. Phys. 2017, 26, 724-729.
(DOI: 10.1016/j.jechem.2017.03.002)

49. B. An#, L. Zeng#, M. Jia#, Z. Li, Z. Lin, Y. Song, Y. Zhou, J. Cheng*, C. Wang*, W. Lin*, Molecular Iridium Complexes in Metal-organic Frameworks Catalyze CO2 Hydrogenation via Concerted Proton and Hydride Transfer, J. Am. Chem. Soc. 2017, 139, 17747-17750.
(DOI: 10.1021/jacs.7b10922)

48. S. Xie, Z. Shen, H.-M. Zhang, J. Cheng, Q. Zhang, Y. Wang*, Photocatalytic coupling of formaldehyde to ethylene glycol and glycolaldehyde over bismuth vanadate with controllable facets and cocatalysts, Catal. Sci. Technol. 2017, 7, 923-933.
(DOI: 10.1039/C6CY02510B)

47. J. Cheng*, J. VandeVondele*, Calculation of electrochemical energy levels in water using the random phase approximation and a double hybrid functional, Phys. Rev. Lett. 2016, 116, 86402.
(DOI: 10.1103/PhysRevLett.116.086402)

46. X. Liu*, J. Cheng*, X. Lu, M. He, R. Wang, Redox potentials of arPl derivatives from hybrid functional based first principles molecular dynamics, Phys. Chem. Chem. Phys. 2016, 18, 14911-14917.
(DOI: 10.1039/C6CP01375A)

45. X. Liu*, J. Cheng*, M. He, X. Lu, R. Wang, Acidity constants and redox potentials of uranyl ions in hydrothermal solutions, Phys. Chem. Chem. Phys. 2016, 18, 26040-26048.
(DOI: 10.1039/C6CP03469A)

44. A. C. Meng, J. Cheng, M. Sprik*, Density Functional Theory Calculation of the Band Alignment of (10(1)over-bar0) InxGa1-xN/Water Interfaces, J. Phys. Chem. B, 2016, 120, 1928-1939.
(DOI: 10.1021/acs.jpcb.5b09807)

43. H. A. Hopper, J. Le, J. Cheng, T. Weller, R. Marschall, J. Z. Bloh, D. E. Macphee, A. Folli, A. C. Mclaughlin*, An investigation of the optical properties and water splitting potential of the coloured metallic perovskites Sr1-xBaxMoO3, J. Solid State Chem. 2016, 234, 87-92.
(DOI: 10.1016/j.jssc.2015.12.002)

42. J. Cheng*, X. Liu, J. VandeVondele, M. Sprik*, Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface, Electrochimica Acta, 2015, 179, 658-667.
(DOI: 10.1016/j.electacta.2015.03.212)

41. C. N. Waterson, J. O. Sindt, J. Cheng, P. A. Tasker, C. A. Morrison*, First-Principles Study on Ligand Binding and Positional Disorder in Pentlandite, J. Phys. Chem. C, 2015, 119, 25457-25468.
(DOI: 10.1021/acs.jpcc.5b08649)

40. X Liu*, X Lu, J. Cheng, M Sprik, R Wang, Temperature dependence of interfacial structures and acidity of clay edge surfaces, Geochim. Cosmochim. Acta, 2015, 160, 91-99.
(DOI: 10.1016/j.gca.2015.04.005)

39. G. Serrano, B. Bonanni, M. Di Giovannantonio, T. Kosmala, M. Schmid, U. Diebold, A. Di Carlo, J. Cheng, J. VandeVondele, K. Wandelt, C. Goletti*, Molecular Ordering at the Interface Between Liquid Water and Rutile TiO2(110), Adv. Mater. Interfaces, 2015, 2, 1500246.
(DOI: 10.1002/admi.201500246)

38. X. Liu*, J. Cheng, X. Lu, M. Sprik, R. Wang, Interfacial structures and acidity of edge surfaces of ferruginous smectites, Geochim. Cosmochim. Acta, 2015, 168, 293-301.
(DOI: 10.1016/j.gca.2015.07.015)

37. X. Liu*, J. Cheng, M. Sprik, Aqueous Transition Metal Cations as Impurities in a Wide Gap Oxide:The Cu2+/Cu1+ and Ag2+/Ag1+ Redox Couples Revisited, J. Phys. Chem. B, 2015, 119, 1152-1163.
(DOI: 10.1021/jp506691h)

36. Y.-K. Lv, J. Cheng*, A. Steiner, L. Gan, D. S. Wright*, Dipole-induced Band Gap Reduction in an Inorganic Cage, Angew. Chem. Int. Ed. 2014, 53, 1934-1938.
(DOI: 10.1002/anie.201307721)

35. J. Cheng*, X. Liu, J. A. Kattirtzi, J. VandeVondele, M. Sprik, Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidation on aqueous TiO2, Geochim. Cosmochim. Acta, 2014, 53, 12046-12050.
(DOI: 0.1002/anie.201405648)

34. J. Cheng*, J. VandeVondele, M. Sprik, Identifying trapped electronic holes at the aqueous TiO2 interface, J. Phys. Chem. C, 2014, 118, 5437_5444.
(DOI: 10.1021/jp500769q)

33. J. Cheng*, X. Liu, J. VandeVondele, M. Sulpizi, M. Sprik*, Redox potentials and acidity constants from density functional theory based molecular dynamics, Acc. Chem. Res. 2014, 47, 3522-3529.
(DOI: 10.1021/ar500268y)

32. Y.-K. Lv, J. Cheng*, P. D. Matthews, J. P. Holgado*, J. Willkomm, M. Leskes, A. Steiner, D. Fenske, T. C. King, P. T. Wood, L. Gan*, R. M. Lambert, D. S. Wright*, A Study of the Optical Properties of Metal-doped Polyoxotitanium Cages and the Relationship to Metal-doped Titania, Dalton Trans. 2014, 43, 8679-8689.
(DOI: 10.1039/C4DT00555D)

31. J. Cheng, M. Sprik*, The electric double layer at a rutile TiO2 water interface using density functional theory based molecular dynamics simulation, J. Phys.: Condens. Matter, 2014, 26, 244108.
(DOI: 10.1088/0953-8984/26/24/244108)

30. V. M. Rik, J. Cheng, M. T. M. Koper, M. Sprik*, Modelling the oxygen evolution on metal oxides: the influence of unrestricted DFT calculations, J. Phys. Chem. C, 2014, 118, 4095_4102.
(DOI: 10.1021/jp409373c)

29. X. Liu*, J. Cheng, X. Lu, R. Wang, Surface acidity of quartz: understanding the crystallographic control, Phys. Chem. Chem. Phys. 2014, 16, 26909-26916.
(DOI: 10.1039/C4CP02955K)

28. X. Liu*, J. Cheng, M. Sprik, X. Lu, R. Wang, Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations, Geochim. Cosmochim. Acta, 2014, 140, 410-417.
(DOI: 10.1016/j.gca.2014.05.044)

36. Y.-K. Lv, J. Cheng*, A. Steiner, L. Gan, D. S. Wright*, Dipole-induced Band Gap Reduction in an Inorganic Cage, Angew. Chem. Int. Ed. 2014, 53, 1934-1938.
(DOI: 10.1002/anie.201307721)

35. J. Cheng*, X. Liu, J. A. Kattirtzi, J. VandeVondele, M. Sprik, Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidation on aqueous TiO2, Geochim. Cosmochim. Acta, 2014, 53, 12046-12050.
(DOI: 0.1002/anie.201405648)

34. J. Cheng*, J. VandeVondele, M. Sprik, Identifying trapped electronic holes at the aqueous TiO2 interface, J. Phys. Chem. C, 2014, 118, 5437_5444.
(DOI: 10.1021/jp500769q)

33. J. Cheng*, X. Liu, J. VandeVondele, M. Sulpizi, M. Sprik*, Redox potentials and acidity constants from density functional theory based molecular dynamics, Acc. Chem. Res. 2014, 47, 3522-3529.
(DOI: 10.1021/ar500268y)

32. Y.-K. Lv, J. Cheng*, P. D. Matthews, J. P. Holgado*, J. Willkomm, M. Leskes, A. Steiner, D. Fenske, T. C. King, P. T. Wood, L. Gan*, R. M. Lambert, D. S. Wright*, A Study of the Optical Properties of Metal-doped Polyoxotitanium Cages and the Relationship to Metal-doped Titania, Dalton Trans. 2014, 43, 8679-8689.
(DOI: 10.1039/C4DT00555D)

31. J. Cheng, M. Sprik*, The electric double layer at a rutile TiO2 water interface using density functional theory based molecular dynamics simulation, J. Phys.: Condens. Matter, 2014, 26, 244108.
(DOI: 10.1088/0953-8984/26/24/244108)

30. V. M. Rik, J. Cheng, M. T. M. Koper, M. Sprik*, Modelling the oxygen evolution on metal oxides: the influence of unrestricted DFT calculations, J. Phys. Chem. C, 2014, 118, 4095_4102.
(DOI: 10.1021/jp409373c)

29. X. Liu*, J. Cheng, X. Lu, R. Wang, Surface acidity of quartz: understanding the crystallographic control, Phys. Chem. Chem. Phys. 2014, 16, 26909-26916.
(DOI: 10.1039/C4CP02955K)

28. X. Liu*, J. Cheng, M. Sprik, X. Lu, R. Wang, Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations, Geochim. Cosmochim. Acta, 2014, 140, 410-417.
(DOI: 10.1016/j.gca.2014.05.044)

27. Y.-Y. Hu, Z. Liu, K. Nam, O. J. Borkiewicz, J. Cheng, X. Hua, M. Dunstan, X. Yu, K. M. Wiaderek, L.-S. Du, K. W. Chapman, P. J. Chupas, X.-Q. Yang, C. P. Grey*, On the Cause of the Additional Capacities Seen in Metal Oxide Lithium-Ion Battery Electrodes, Nature Mater. 2013, 12, 1130-1136.
(DOI: 10.1038/nmat3784)

26. X. Liu*, J. Cheng, M. Sprik, X. Lu, Solution structures and acidity constants of molybdic acid, J. Phys. Chem. Lett. 2013, 4, 2926-2930.
(DOI: 10.1021/jz401444m)

25. X. Liu*, J. Cheng, M. Sprik, X. Lu, R. Wang, Understanding surface acidity of gibbsite with first principles molecular dynamics simulations, Geochim. Cosmochim. Acta, 2013, 120, 487-495.
(DOI: 10.1016/j.gca.2013.06.043)

24. X. Liu*, X. Lu, M. Sprik, J. Cheng, E. J. Meijer, R. Wang, Acidity of edge surface sites of montmorillonite and kaolinite, Geochim. Cosmochim. Acta, 2013, 117, 180-190.
(DOI: 10.1016/j.gca.2013.04.008)

23. X. Liu*, M. Sprik, J. Cheng, Hydration, acidity and metal complexing of polysulfide species: A first principles molecular dynamics study, Chem. Phys. Lett. 2013, 563, 9-14.
(DOI: 10.1016/j.cplett.2013.01.046)

22. S. L. Chin*, A. Ionescu, R. M. Reeve, J. Cheng, C. H. W. Barnes, Ab-initio calculation of C and CO adsorption on the Co(110) surface, Surf. Sci. 2013, 608, 282_291.
(DOI: 10.1016/j.susc.2012.10.020)

21. Jun Cheng*, M. Sulpizi, J. VandeVondele, M. Sprik, Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110), ChemCatChem, 2012, 4, 636.
(DOI: 10.1002/cctc.201100498)

20. C. Adriaanse, Jun Cheng, V. Chau, M. Sulpizi, J. VandeVondele, M. Sprik*, Aqueous redox chemistry and the electronic band structure of liquid water, J. Phys. Chem. Lett. 2012, 3, 3411-3415.
(DOI: 10.1021/jz3015293)

19. Jun Cheng, M. Sprik*, Alignment of electronic energy levels at electrochemical interfaces, Phys. Chem. Chem. Phys. (Perspective) 2012, 14, 11245-11267.
(DOI: 10.1039/C2CP41652B)

18. Jun Cheng*, P. Hu*, Theory of chemical potential kinetics in heterogeneous catalysis, Angew. Chem. Int. Ed. 2011, 50, 7650-7654.
(DOI: 10.1002/anie.201101459)

17. Jun Cheng, M. Sprik*, Aligning electronic energy levels at the TiO2/H2O interface, Phys. Rev. B (Rapid Comm.) 2010, 82, 81406.
(DOI: 10.1103/PhysRevB.82.081406)

16. Jun Cheng, M. Sprik*, Acidity of the aqueous rutile TiO2(110) surface from density functional theory based molecular dynamics, J. Chem. Theory Comput. 2010, 6, 880-889.
(DOI: 10.1021/ct100013q)

15. Jun Cheng, P. Hu*, P. Ellis, S. French, G. Kelly, C. M. Lok, Some understanding of Fischer-Tropsch synthesis from density functional theory calculations, Top. Catal. 2010, 53, 326-337.
(DOI: 10.1007/s11244-010-9450-7)

14. Jun Cheng, P. Hu*, P. Ellis, S. French, G. Kelly, C. M. Lok, Density functional theory study of iron and cobalt carbides for Fischer-Tropsch synthesis, J. Phys. Chem. C, 2010, 114, 1085-1093.
(DOI: 10.1021/jp908482q)

13. Jun Cheng, M. Sulpizi, M. Sprik*, Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics, J. Chem. Phys. 2009, 131, 154504.
(DOI: 10.1063/1.3250438)

12. Jun Cheng, P. Hu*, P. Ellis, S. French, G. Kelly, C. M. Lok, A DFT study of the transition metal promotion effect on ethylene chemisorption on Co(0001), Surf. Sci. 2009, 603, 2752-2758.
(DOI: 10.1016/j.susc.2009.07.012)

11. Jun Cheng, P. Hu*, P. Ellis, S. French, G. Kelly, C. M. Lok, An energy descriptor to quantify methane selectivity in Fischer-Tropsch synthesis: A density functional theory study, J. Phys. Chem. C, 2009, 113, 8858-8863.
(DOI: 10.1021/jp901075e)

10. Jun Cheng, P. Hu*, Utilization of the three-dimensional volcano surface to understand the chemistry of multiphase systems in heterogeneous catalysis, J. Am. Chem. Soc. 2008, 130, 10868-10869.
(DOI: 10.1021/ja803555g)

9. Y. Chen, Jun Cheng, P. Hu*, H.-F. Wang, Examining the redox and formate mechanisms for water-gas shift reaction on Au/CeO2 using density functional theory, Surf. Sci. 2008, 602, 2828-2834.
(DOI: 10.1016/j.susc.2008.06.033)

8. Jun Cheng, P. Hu*, P. Ellis, S. French, G. Kelly, C. M. Lok, First-principles study of oxygenates on Co surfaces in Fischer-Tropsch synthesis, J. Phys. Chem. C, 2008, 112, 9464-9473.
(DOI: 10.1021/jp802242t)

7. Jun Cheng, P. Hu*, P. Ellis, S. French, G. Kelly, C. M. Lok, A DFT study of C-C coupling over Ru, Fe, Rh and Re surfaces, J. Phys. Chem. C, 2008, 112, 6082-6086.
(DOI: 10.1021/jp711051e)

6. Jun Cheng, P. Hu*, P. Ellis, S. French, G. Kelly, C. M. Lok, A DFT study of the chain growth probability in Fischer-Tropsch synthesis, J. Catal. 2008, 257, 221-228.
(DOI: 10.1016/j.jcat.2008.05.006)

5. Jun Cheng, P. Hu*, P. Ellis, S. French, G. Kelly, C. M. Lok, A density functional theory study of the alfa-olefin selectivity in Fischer-Tropsch synthesis, J. Catal. 2008, 255, 20-28.
(DOI: 10.1016/j.jcat.2008.01.027)

4. Jun Cheng, X.-Q. Gong, P. Hu*, C. M. Lok, P. Ellis, S. French, A quantitative determination of reaction mechanism from density functional theory calculations: Fischer-Tropsch synthesis on flat and stepped cobalt surfaces, J. Catal. 2008, 254, 285-295.
(DOI: 10.1016/j.jcat.2008.01.009)

3. Jun Cheng, P. Hu*, P. Ellis, S. French, G. Kelly, C. M. Lok, Bronsted-Evans- Polanyi relation of multistep reactions and volcano curve in heterogeneous catalysis, J. Phys. Chem. C, 2008, 112, 1308-1311.
(DOI: 10.1021/jp711191j)

2. Jun Cheng, N. Xiu, X. Li, X. Luo*, Convenient Method for the Preparation of 2-Aryl-1H-benzimidazole-4-carboxylic Acids, Top. Catal. 2005, 35, 2395-2399.
(DOI: 10.1080/00397910500188942)

1. Jun Cheng, J. Xie, X. Luo*, Synthesis and antiviral activity against Coxsackie virus B3 of some novel benzimidazole derivatives, Bioorg. Med. Chem. Lett. 2005, 15, 267-269.
(DOI: 10.1016/j.bmcl.2004.10.087)