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.