The Adsorption Behavior of Gas Molecules on Co/N Co-Doped Graphene

Tingyue Xie; Ping Wang; Cuifeng Tian; Guozheng Zhao; Jianfeng Jia; Chenxu Zhao; Haishun Wu

doi:10.3390/molecules26247700

The Adsorption Behavior of Gas Molecules on Co/N Co-Doped Graphene

Molecules. 2021 Dec 20;26(24):7700. doi: 10.3390/molecules26247700.

Authors

Tingyue Xie^{1

2}, Ping Wang², Cuifeng Tian², Guozheng Zhao¹, Jianfeng Jia¹, Chenxu Zhao³, Haishun Wu¹

Affiliations

¹ Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, School of Chemistry and Material Science, Shanxi Normal University, Taiyuan 030006, China.
² School of Physical and Electronics Science, Shanxi Datong University, Datong 037009, China.
³ Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China.

Abstract

Herein, we have used density functional theory (DFT) to investigate the adsorption behavior of gas molecules on Co/N₃ co-doped graphene (Co/N₃-gra). We have investigated the geometric stability, electric properties, and magnetic properties comprehensively upon the interaction between Co/N₃-gra and gas molecules. The binding energy of Co is -5.13 eV, which is big enough for application in gas adsorption. For the adsorption of C₂H₄, CO, NO₂, and SO₂ on Co/N-gra, the molecules may act as donors or acceptors of electrons, which can lead to charge transfer (range from 0.38 to 0.7 e) and eventually change the conductivity of Co/N-gra. The CO adsorbed Co/N₃-gra complex exhibits a semiconductor property and the NO₂/SO₂ adsorption can regulate the magnetic properties of Co/N₃-gra. Moreover, the Co/N₃-gra system can be applied as a gas sensor of CO and SO₂ with high stability. Thus, we assume that our results can pave the way for the further study of gas sensor and spintronic devices.

Keywords: density functional theory (DFT); electronic properties; gas adsorption.