Abstract In this paper, a physical chemistry experiment is introduced for senior undergraduates based on computational chemistry. In this experiment, the physical and chemical adsorption of H2 on Ni surface and the effects of coverage and catalyst on H2 dissociation were studied by quantum chemistry method using Materials Studio software. Through this experiment, students can preliminarily master the ideas and methods of obtaining reaction activation energy and searching the transition state by computational chemistry tools, which is helpful for students to understand the adsorption phenomenon of gas on the solid surface at the atomic level.
ZHANG Xin, WANG Si, FENG Hai-Song. Exploratory Experimental Design of Computational Chemistry: Adsorption of Gas on Solid Surface and Its Influence on Catalysis[J]. Chinese Journal of Chemical Education, 2023, 44(6): 53-58.
