The complete reaction mechanism of H<inf>2</inf>S desulfurization on an anatase TiO<inf>2</inf>(001) surface: A density functional theory investigation

• Main Authors: Anchalee Junkaew, Phornphimon Maitarad, Raymundo Arróyave, Nawee Kungwan, Dengsong Zhang, Liyi Shi, Supawadee Namuangruk
• 格式: 雜誌
• 出版: 2018
• 主題: Chemical Engineering
• 在線閱讀: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85026921344&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/56945

© 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, t...