Abstract
Abstract The adsorptions of noble metals including Pd, Pt and Au atoms on the MoSe2 monolayers were explored using the density functional theory calculations. The results of the adsorption energies indicated that all Pd, Pt and Au adsorbed MoSe2 monolayers are energetically stable. Based on band structure calculations, all the noble metal adsorbed MoSe2 systems showed semiconductor feature. The smallest stability occurs in Au adsorption to the surface, whereas the highest stability corresponds to the Pt adsorption with the TM-Se bond length being lower than that of Au adsorption system. Au-adsorbed MoSe2 monolayer revealed magnetism, while Pd- and Pt-adsorbed monolayers possess nonmagnetic nature. The adsorption configurations of CO, CO2, NO, and NH3 molecules on the Pt-adsorbed MoSe2 monolayers were also examined in this work. These gas molecules ae weakly physisorbed on the pure MoSe2 monolayer, while on the Pt-adsorbed one, the gas molecules were strongly chemisorbed. The nature of covalent interaction between the gases and Pt-adsorbed system can be also verified by large overlaps in the density of states plots.
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