Janus WSSe monolayer adsorbed with transition-metal atoms (Fe, Co and Ni): excellent performance for gas sensing and CO catalytic oxidation

• DOI: 10.1016/j.apsusc.2021.150558
• Publication Date: 2021-07-09T04:01:43Z
• Authors: Jia-Xing Guo; Shao-Yi Wu; Si-Ying Zhong; Gao-Jun Zhang; Gao-Qiang Shen; Xing-Yuan Yu
• Keywords: Physisorption; Chemisorption

Abstract The adsorption behaviors of Janus WSSe monolayer for transition-metal (TM) Fe, Co and Ni atoms, gas sensing mechanism of Ni-WSSe monolayer for harmful gas molecules CO, NH3 and H2S, and catalytic performance of Fe-WSSe monolayer for CO oxidation are explored by the first-principles methods. The adsorption strength, stability and band gap exhibit the increasing rule with TM atomic order, i.e., Fe-WSSe