Abstract
The effect of transition metal atom (Ni, Pd, Pt) dopants on the adsorption behavior of MoTe2 monolayer adsorbed CO was studied computationally based on a first principles study. The optimized geometry structure, adsorption parameters, band structure (BS) and density of states (DOS) of CO gas adsorption on MoTe2 and TM-MoTe2 surfaces were calculated and compared with the aim of clarifying the adsorption mechanism. The analysis results findings show that the adsorption effect of TM-MoTe2 monolayer for CO gas is significantly stronger than that of intrinsic MoTe2. The amount of charge transfer increases significantly, and the adsorption processes are all chemical adsorptions. The results of this study expound the gas adsorption mechanism of MoTe2 material, and stablish a reliable theoretical foundation for the detection of toxic and harmful gases by MoTe2 sensor.
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