Adsorption mechanism of sulphide gas molecules on γ-Fe(1 1 1) surface: A density functional theory study

In this work, based on the first-principles method of density functional theory (DFT), the adsorption and dissociation paths of sulphide gas molecules on pure, vacancy-defective, Ni-doped and Cr-doped γ-Fe(1 1 1) surfaces have been studied systematically. The results show that H2S, COS, CH3SH can be spontaneously adsorbed on these four surfaces. Significant adsorption properties, changes in molecular structure and charge transfer indicate that...