Methods and Applications of Molecular Simulation in Catalyst Research

Abstract

The ab initio, semi-empirical, density functional theory (DFT) calculation methods of quantum mechanics, and the basic theories of molecule mechanics were discussed. The molecular dynamics (MD), Monte Carlo (MC) methods of molecular simulation and the commonly used hierarchical approach in catalyst research were reviewed. The applications of molecular simulations in catalyst study, such as simulations of adsorptions and diffusivities in zeolites, simulations of acquisitions of basis data, simulations of predictions of locations, and IR simulations of composite oxides, were introduced.

Keywords:

• application
• molecular mechanics
• molecular simulation
• quantum mechanics

Notes

^a Revised frequency = calculated frequency * 95.6%.