First-principles study of gas adsorption and sensing based on noble metal (Ag, Au and Pt) - Decorated α-AsP monolayer

Tengfei Wang; Xiaolei Li; Lu Li; Dong Li

doi:10.1016/j.jmgm.2022.108236

First-principles study of gas adsorption and sensing based on noble metal (Ag, Au and Pt) - Decorated α-AsP monolayer

J Mol Graph Model. 2022 Nov:116:108236. doi: 10.1016/j.jmgm.2022.108236. Epub 2022 May 28.

Authors

Tengfei Wang¹, Xiaolei Li², Lu Li¹, Dong Li¹

Affiliations

¹ Henan Key Laboratory of Materials on Deep-Earth Engineering, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, 454003, China.
² Henan Key Laboratory of Materials on Deep-Earth Engineering, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, 454003, China. Electronic address: lixl@hpu.edu.cn.

PMID: 35687970
DOI: 10.1016/j.jmgm.2022.108236

Abstract

The adsorption behaviors of five small gas molecules (NO, NO₂, CO, CO₂ and H₂O) adsorbed on noble metal (Ag, Au and Pt) - decorated black arsenic phosphorous (α-AsP) was researched using first-principles calculation. The structural optimization models, electronic properties, adsorption, and sensing properties of noble metals-decorated AsP monolayer after adsorbing these gas molecules was methodically discussed. The results show that noble metal absorbing can excessively improve the adsorption ability of α-AsP structure. Meanwhile, the Pt-decorated AsP system exhibits its maximum adsorption energy towards CO of -1.911 eV, for all gas adsorption on the noble metal decorated systems. Especially, the Pt-decorated AsP system has high adsorbability to NO with adsorption energy of -1.442 eV, which is over 18 times larger than the pristine α-AsP monolayer. Moreover, the selectivity and desorption are key factors of gas sensor materials. The most suitable gas sensing system is the Ag-decorated AsP monolayer with the corresponding adsorption energy and recovery time toward NO of -0.608 eV, 0.016 s and CO of -0.770 eV, 8.580 s, respectively. We strongly believe that Ag-decorated AsP can be utilized as potential NO and CO gas sensor.

Keywords: Electronic structure; First-principles; Gas sensor; α-AsP.