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

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.

Adsorption of NO2, NO, NH3, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

“…In some cases, the concentration of NH 3 in exhaled gas (exceeding 800 ppb) can be used as a biomarker for kidney disease in the field of exhalation diagnosis . Carbon monoxide (CO), as a harmful gas, poses a significant threat to human health. , According to the World Health Organization, the allowable CO concentration limit for leakage is no more than 26 ppm for a short period of time (1 h) and no more than 9 ppm for a longer duration (8 h). , Hence, it is crucial to acquire precise online monitoring and dependable adsorption of NO 2 , NO, NH 3 , and CO.…”