摘要
Heterogeneous catalysis is at the heart of chemistry.New theoretical methods based on machine learning(ML)techniques that emerged in recent years provide a new avenue to disclose the structures and reaction in complex catalytic systems.Here we review briefly the history of atomic simulations in catalysis and then focus on the recent trend shifting toward ML potential calculations.The advanced methods developed by our group are outlined to illustrate how complex structures and reaction networks can be resolved using the ML potential in combination with efficient global optimization methods.The future of atomic simulation in catalysis is outlooked.
基金
This work received financial support from the National Key Research and Development Program of China(2018YFA0208600)
the National Science Founda-tion of China(12188101,22033003,91945301,91745201,92145302,22122301 and 92061112)
Fundamental Research Funds for the Central Universities(20720220011)
the Tencent Foundation for XPLORER PRIZE.
作者简介
Zhi-Pan Liu,email:zpliu@fudan.edu.cn。
