Heterogeneous catalysis exhibit highly dynamic effects under reaction conditions, the dynamical evolution of catalyst structures has a quite great impact on catalytic performances. However, traditional theoretical studies just taken account to the most stable structures of catalysts, ignoring the structural dynamic effect of catalysts. Our group first investigated the dynamic coupling effect between the structural dynamics of catalysts and elemental reaction using the AIMD and free energy calculations, and found a universal phase transition catalysis theory. Currently, our group are interested in realistic catalytic process, and the machine learning has been used to simulate the bigger and realistic catalytic systems at larger time scale.