Adsorption of gas molecules (NH<sub>3</sub>, C<sub>2</sub>H<sub>6</sub>O, C<sub>3</sub>H<sub>6</sub>O, CO, H<sub>2</sub>S) on a noble metal (Ag, Au, Pt, Pd, Ru)-doped MoSe<sub>2</sub> monolayer: a first-principles study
Lanjuan Zhou, Sujing Yu, Yan Yang, Qi Li, Tingting Li, Dongzhi Zhang
Abstract
In this paper, the effects of five noble metal (Au, Pt, Pd, Ag, Ru)-doped MoSe<sub>2</sub> on improving the gas sensing performance were predicted through density functional theory (DFT) based on first-principles.
Topics & Concepts
ChemistryAdsorptionMoleculeDensity functional theoryDopingPhysical chemistryAnalytical Chemistry (journal)Inorganic chemistryComputational chemistryCondensed matter physicsOrganic chemistryPhysics2D Materials and ApplicationsGas Sensing Nanomaterials and SensorsAdvanced Thermoelectric Materials and Devices