Application of Computational Chemistry in Understanding the Essence of Adsorption
FENG Gang1**, SHI Liu1, ZHANG Rong-Bin1, LU Zhang-Hui**
1. College of Chemistry, Nanchang University, Nanchang 330031, China;
2. College of Chemistry and Chemical Engineering, Jiangxi Normal University, Nanchang 330022, China
Abstract Adsorption is an important surface physical chemistry phenomenon, which has widespread applications in industrial and our daily life. As the developments of quantum chemistry and the breakthrough of the computation techniques, investigation into the material structures and chemical reactions via computational chemistry had became available. The present work elaborates the ways to investigate the adsorption phenomenon via computational chemistry for the understanding of the essence of adsorption at molecular and atomic level.
FENG Gang, SHI Liu, ZHANG Rong-Bin, LU Zhang-Hui. Application of Computational Chemistry in Understanding the Essence of Adsorption[J]. Chinese Journal of Chemical Education, 2020, 41(22): 89-94.
