Density Functional Theory Calculations for the Adsorption Property of Hazardous Industrial Gasses on Transition-Metal-Modified MoS₂ Nanosheets

Abstract

In this study, the adsorption properties of three hazardous industrial gases (NH3, NO, and NO2) on metal (Co, Ni, Cu, Pd, and Pt)-modified MoS2 nanosheets were analyzed on the basis of density functional theory calculations. According to analysis of the adsorption structure, adsorption energy, charge transfer, and density of states (DOS) of NH3, NO, and NO2 adsorption on metal-modified MoS2 nanosheets, the adsorption of these hazardous gases on the modified MoS2 is chemical adsorption, with large adsorption energy, large charge transfer, and stable adsorption structure. In addition, Ni-, Pd-, and Pt-modified MoS2 nanosheets exhibit obvious changes near the Fermi level of total DOS (TDOS) after the adsorption of these industrial harmful gases. However, the TDOS barely changes after Cu- and Co-modified MoS2 nanosheets adsorbed NH3. Therefore, the Ni-, Pd-, and Pt-modified MoS2 nanosheets have excellent research values for detecting these three industrial hazardous gases.