Adsorption of CH4, CO, and H2S on a MoTe2 Monolayer Doped with Metal Atoms (Au and Ru): An Ab Initio Study

Ziteng Li; Xiaoyang Dong; Wen Zeng

doi:10.1021/acs.langmuir.3c01664

Adsorption of CH₄, CO, and H₂S on a MoTe₂ Monolayer Doped with Metal Atoms (Au and Ru): An Ab Initio Study

Langmuir. 2023 Sep 19;39(37):13228-13241. doi: 10.1021/acs.langmuir.3c01664. Epub 2023 Sep 7.

Authors

Ziteng Li¹, Xiaoyang Dong¹, Wen Zeng¹

Affiliation

¹ College of Materials Science and Engineering, Chongqing University, Chongqing 400030, People's Republic of China.

PMID: 37676751
DOI: 10.1021/acs.langmuir.3c01664

Abstract

Detecting toxic gases, such as CH₄, CO, and H₂S, in everyday life holds great significance. This research article focuses on investigating the adsorption characteristics of CH₄, CO, and H₂S on MoTe₂ and MoTe₂ doped with Au and Ru using the density functional theory. The study examines various aspects, including adsorption energy, charge transfer, density of states, and charge density difference of the adsorption configuration. The findings demonstrate that the adsorption properties of Ru-doped MoTe₂ exhibit a significant enhancement for all three gases, with CO displaying the highest adsorption performance. Through comparative analysis, it is evident that the adsorption affinity between MoTe₂-Ru and the three gases is robust, thus indicating improved gas detection capabilities.