First-Principles Molecular Dynamics Simulation of Catalytic Reactions

摘要

Theoretical analyses of complex systems likeheterogeneous catalysis are becoming within our reach thanks torecent progress in theoretical methods. Some works have beenreported on even dynamical simulations for reaction process.This review deals with explanation of fundamental aspects ofrecent theoretical developments and introduction of some actualsimulation works. Nevertheless, many real problems are stillhard to study. Some comments will be made on our future tasks.