Density Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on ?-Fe2O3(001) Surface

Sulphide gas is an impurity that affects the quality of natural gas, which needs reasonable storage and transportation. In this work, we investigated adsorption structure electronic behavior hydrogen sulfide (H2S), carbonyl sulfur (COS), methyl mercaptan (CH3SH) on sulphide molecules pure vacant ?-Fe2O3(001) surfaces by density functional theory with geometrical relaxations. The results show H2S CH3SH are mainly adsorbed in form Fe2O3(001) surface. On surface, they can be Fe atoms molecular dissociation. absolute value energy vacancy defect ?-Fe2O3 surface larger, states electron orbital hybridization more significant, stronger. charge differential Mulliken population analysis rearranged chemical bonds formed. affinity to slightly higher than CH3SH, while COS basically do not adsorb may related stable properties themselves.