NM08.03.09 : The Study on Absorption of CO on Doped Graphene Oxide by First Principle

5:00 PM–7:00 PM Apr 3, 2018

PCC North, 300 Level, Exhibit Hall C-E

Yifan Miao1 Shengnan Zhou1 Wu Tang1

1, University of Electronic Science and Technology of China, Chengdu, Sichuan, China, Chengdu, , China

Due to the unique two-dimensional honeycomb flat structure as well as the specific surface area, graphene is expected to become a new generation of absorption material. In this paper, the calculations are performed by first-principle approach based on the density functional theory (DFT). Using the Castep module of Materials Studio software to establish super cell models of graphene oxide, vacancy graphene oxide and doped graphene oxide, then add CO molecule to form adsorption models on graphene oxide, so it can be detected the best absorption position on graphene oxide. Furthermore, the best adsorption ability on CO molecule in doped graphene oxide can also be found by making change the doping content. By discussing the calculation absorption energy, band structure, density of states and density of electronic´╝îthe doped graphene oxide could effectively improve the adsorption ability to CO molecule.