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dc.contributor.authorAnchalee Junkaewen_US
dc.contributor.authorPhornphimon Maitaraden_US
dc.contributor.authorRaymundo Arróyaveen_US
dc.contributor.authorNawee Kungwanen_US
dc.contributor.authorDengsong Zhangen_US
dc.contributor.authorLiyi Shien_US
dc.contributor.authorSupawadee Namuangruken_US
dc.description.abstract© 2017 The Royal Society of Chemistry. The complete reaction mechanism of H2S desulfurization on anatase TiO2(001) surface was elucidated using the plane-wave based density functional theory (DFT) method. The reaction starts from the dissociative adsorption of H2S on the TiO2surface. Subsequently, two competitive routes, H2O and H2formation, were investigated. The activation barriers for H2O formation range from 11 to 13 kcal mol-1, whereas those for H2formation 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 O2csites on the TiO2(001) surface. Electronic charge analyses indicate that S-doping onto the TiO2surface can enhance the photocatalytic activity of TiO2by reducing its band gap. In addition, by comparison with other metal oxide catalysts, such as TiO2(101), CeO2(111), CeO2(101), ZnO (1010) and α-Fe2O3(0001), we found that TiO2(001) is the most promising catalyst for H2S desulfurization.en_US
dc.subjectChemical Engineeringen_US
dc.titleThe complete reaction mechanism of H<inf>2</inf>S desulfurization on an anatase TiO<inf>2</inf>(001) surface: A density functional theory investigationen_US
article.title.sourcetitleCatalysis Science and Technologyen_US
article.volume7en_US National Science and Technology Development Agencyen_US Universityen_US A and M Universityen_US Mai Universityen_US
Appears in Collections:CMUL: Journal Articles

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