High-efficiency adsorption of HF and HCN gases by transition metal X (X=Pd, Mo, Ni) doped WS₂ :a first-principles study

Abstract This article studies the adsorption effect of pristine WS 2 and Pd, Mo, Ni-doped WS 2 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 WS 2 significantly improve the adsorption energy of HF and HCN gases. Moreover, the Mo_WS 2 /HF system exhibits a charge transfer of 0.48 e, significantly higher than other systems. Mo_WS 2 and Ni_WS 2 systems exhibit an increase in transferred charges compared to pristine WS 2 as adsorbing HCN, which are easy to adsorb HCN. Using recovery time as an indicator, Mo_WS 2 is the most suitable for adsorbing HF between 300 K and 400 K, while Ni_WS 2 is the most suitable for adsorbing HCN. Analyzed the application of materials in adsorbing harmful gases HF and HCN.