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
Affiliations
Tingyue Xie
Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, School of Chemistry and Material Science, Shanxi Normal University, Taiyuan 030006, China
Ping Wang
School of Physical and Electronics Science, Shanxi Datong University, Datong 037009, China
Cuifeng Tian
School of Physical and Electronics Science, Shanxi Datong University, Datong 037009, China
Guozheng Zhao
Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, School of Chemistry and Material Science, Shanxi Normal University, Taiyuan 030006, China
Jianfeng Jia
Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, School of Chemistry and Material Science, Shanxi Normal University, Taiyuan 030006, China
Chenxu Zhao
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi’an Technological University, Xi’an 710021, China
Haishun Wu
Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, School of Chemistry and Material Science, Shanxi Normal University, Taiyuan 030006, China
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.
