High-Efficiency Adsorption of HF and HCN Gases by Transition Metal X (X=Pd, Mo, Ni) Doped WS2 :A first-principles study

Abstract

Abstract This article studies the adsorption effect of pristine WS2 and Pd, Mo, Ni-doped WS2 on HF and HCN gases based on density functional theory. The energy band structure, density of states (DOS), charge differential density (CDD), adsorption energy, charge transfer, and molecular orbitals of the materials are calculated. The results show that Pd, Mo, Ni-doped WS2 significantly improve the adsorption energy of HF and HCN gases. Moreover, the Mo_WS2/HF system exhibits a charge transfer of 0.48 e, significantly higher than other systems. Mo_WS2 and Ni_WS2 systems exhibit an increase in transferred charges compared to pristine WS2 as adsorbing HCN, which are easy to adsorb HCN. Using recovery time as an indicator, Mo_WS2 is the most suitable for adsorbing HF between 300 K and 400 K, while Ni_WS2 is the most suitable for adsorbing HCN. Analyzed the application of materials in adsorbing harmful gases HF and HCN.