The complete reaction mechanism of H2S desulfurization on an anatase TiO2 (001) surface: a density functional theory investigation

The complete reaction mechanism of H2S desulfurization on an anatase TiO2 (001) surface: a density functional theory investigation

Type	Journal Article
Author	Anchalee Junkaew
Author	Phornphimon Maitarad
URL	http://pubs.rsc.org/en/content/articlelanding/2017/cy/c6cy02030e
Date	2016/11/18
Abstract	Researchers examined the complete reaction mechanism of H2S desulfurization on anatase TiO2 (001) surface using the plane-wave based density functional theory (DFT) method. The reaction starts from the dissociative adsorption of H2S on the TiO2 surface. Two competitive routes, H2O and H2 formation, were investigated. The activation barriers for H2O formation range from 11 to 13 kcal mol−1, whereas those for H2 formation are extremely high in the range of 67–87 kcal mol−1. On the basis of the activation energy barriers, the results indicate that the anatase TiO2 (001) is very active for H2S desulfurization to produce H2O, resulting in S-substitution at the O2c sites on the TiO2 (001) surface.