SO2 gas adsorption on the transition metal (Pd, Ag, Au and Pt) -doped monolayer MoSe2: A first-principles study

摘要

We predict SO2-sensing performance of Pd, Ag, and Au, Pt -doped MoSe2 monolayer by the density functional theory (DFT). The results demonstrate that the adsorption of SO2 gas molecule on the MoSe2 is energetically favorable, which gives rise to the most stable configurations. Besides, the SO2 gas molecule are physisorbed on the pristine MoSe2 monolayer surface due to the weak interface combination, with metal doping, the adsorption energy and chemical adsorption are all enhanced. Most notably, the meatal doped MoSe2 monolayer might be a good candidate for low-cost, highly active, and stable catalysts and gas sensors, providing an avenue to facilitate the design of high active MoSe2-based two-dimensional gas sensors.