学术论文

Diffusion of Gas Molecules on Multilayer Graphene Surfaces: Dependence on the Number of Graphene Layers




作者: Sun Chengzhen, Bai Bofeng*
发表/完成日期: 2017-02-02
期刊名称: Applied Thermal Engineering
期卷: 2017,116
相关文章: 2017-Diffusion of Gas Molecules on Multilayer Graphene Surfaces Dependence on the Number of Graphene Layers.pdf   
论文简介
Diffusion of gas molecules on multilayer graphene surface is of great significance for a wide range of applications in gas-related industries. We study the gas diffusion on the surface of multilayer graphene by calculating diffusion coefficients based on molecular dynamics simulations, with a major emphasis on the effect of layer-number. The results show that the gas diffusion on surface of multilayer graphene is mainly controlled by the molecular collisions in adsorption layer; because the contributions of gas adsorption energy and gas collision energy are always comparable, although the gas adsorption energy strengthens slightly with increasing the layer-number. Therefore, the surface diffusion coefficient decreases gradually with increasing the layer-number owing to the more concentrated adsorbed molecules on the surface of graphene with more layers. Notably, the dependence of diffusion coefficients on layer-number is weak at large layer-numbers for the limited interacting distance between gas molecules and graphene atoms. Furthermore, the variations of surface diffusion coefficient with layer-number and gas species are confirmed from the probability distributions of molecular jump length on graphene surface in a certain time period.