DFT study on the effects of defect and metal-doping on the decomposition of H2S on the α-Fe2O3(0001) surface

Abstract

The adsorption and decomposition mechanisms of H₂S on different α-Fe₂O₃(0001) surfaces, including Fe-vacancy, O-vacancy, sulfurized and Cu-, Zn- and Co-doped surfaces, have been studied systematically using periodic density functional calculations. The results show that the Fe-vacancy surface exhibits an excellent catalytic activity towards the decomposition of H₂S, which is favorable for the desulfurization. Both O-vacancy and sulfurized surfaces have negative effects on the desulfurization. The doping of Cu, Zn and Co on the α-Fe₂O₃(0001) surface is beneficial to enhance the desulfurization performance of the hematite sorbent, of which Zn addition is a comparatively good candidate taking desulfurization efficiency and economic factors into account.