Improving the HCHO Sensing Selectivity on Ag-Doped Graphene by Oxygen Functionalization: A First-Principles Study

Lunwei Yang; Wei Xiao; Jianwei Wang; Xiao-Wu Li; Ligen Wang

doi:10.1021/acsomega.2c01383

Improving the HCHO Sensing Selectivity on Ag-Doped Graphene by Oxygen Functionalization: A First-Principles Study

ACS Omega. 2022 May 17;7(21):17995-18003. doi: 10.1021/acsomega.2c01383. eCollection 2022 May 31.

Authors

Lunwei Yang^{1

2

3

4}, Wei Xiao^{1

2

3}, Jianwei Wang^{1

2

3}, Xiao-Wu Li⁴, Ligen Wang^{1

2

3}

Affiliations

¹ State Key Laboratory of Nonferrous Metals and Processes, GRIMN Group Co., Ltd., Beijing 101417, P. R. China.
² GRIMAT Engineering Institute Co., Ltd., Beijing 100088, P. R. China.
³ General Research Institute for Nonferrous Metals, Beijing 100088, P. R. China.
⁴ Department of Materials Physics and Chemistry, School of Materials Science and Engineering, Key Laboratory for Anisotropy and Texture of Materials, Ministry of Education, Northeastern University, Shenyang 110819, P. R. China.

Abstract

Graphene-based sensors typically fail in the selectivity of target gas detection when exposed to complex and multicompound atmospheres. We have thoroughly compared the adsorptions of various interfering gases (CO, NH₃, CH₄, C₂H₂, C₂H₄, CH₃OH, and CH₃Cl) with target HCHO on AgG and AgOG by first-principles simulations. The results demonstrate that AgG shows a poor selectivity for HCHO detection and an oxygen functionalized one can improve the selectivity by enhancing the adsorption strength of HCHO and weakening those of other gas molecules. Moreover, the sensing properties of the AgOG sensors are evaluated by the NEGF method, and the predicted HCHO sensing responses are 76 and 32% along the armchair and zigzag directions, respectively. The present work helps shed some light on designing graphene-based sensing materials with high selectivity.