Adsorption of CH<sub>4</sub>, CO, and H<sub>2</sub>S on a MoTe<sub>2</sub> Monolayer Doped with Metal Atoms (Au and Ru): An <i>Ab Initio</i> Study
Ziteng Li, Xiaoyang Dong, Wen Zeng
Abstract
Detecting toxic gases, such as CH 4, CO, and H 2 S, in everyday life holds great significance. This research article focuses on investigating the adsorption characteristics of CH 4, CO, and H 2 S on MoTe 2 and MoTe 2 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 MoTe 2 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 MoTe 2 –Ru and the three gases is robust, thus indicating improved gas detection capabilities.