Affiliation:
1. School of Physical and Electronics Science, Shanxi Datong University, Datong 037009, China
2. Key Laboratory of Magnetic Molecules & Magnetic Information Materials, Ministry of Education, School of Chemistry and Material Science, Shanxi Normal University, Taiyuan 030031, China
Abstract
By using density functional theory (DFT), the adsorption behavior of gas molecules on defective graphene doped with manganese and nitrogen were investigated. The geometric structure, electronic structure, and magnetic properties of two substrates were calculated and the sensing mechanism was also analyzed. The results indicate that the MnSV-GP and MnN3-GP have stronger structural stability, in which Mn atoms and their coordination atoms will become the adsorption point for five gas molecules (CH2O, CO, N2O, SO2, and NH3), respectively. Moreover, at room temperature (298 K), the recovery time of the MnSV-GP sensor for N2O gas molecules is approximately 1.1 s. Therefore, it can be concluded that the MnSV-GP matrix as a magnetic gas sensor has a promising potential for detecting N2O. These results also provide a new pathway for the potential application of Mn-doped graphene in the field of gas sensors.
Funder
Doctoral Research Foundation of Shanxi Datong University
Fundamental Research Program of Shanxi Province
Transformation of Scientific and Technological Achievements Programs of Higher Education Institutions in Shanxi