O2 Adsorption and Dissociation on A Hydrogenated Anatase (101) Surface

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• 作者：Liangliang Liu ; Qin Liu ; Yongping Zheng ; Zhu Wang ; Chunxu Pan ; Wei Xiao
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：February 20, 2014
• 年：2014
• 卷：118
• 期：7
• 页码：3471-3482
• 全文大小：1045K
• ISSN：1932-7455

文摘

O₂ adsorption and dissociation on a hydrogenated anatase (101) surface are studied with first-principle calculations coupled with the nudged elastic band (NEB) method. H atoms on the anatase (101) surface or at subsurface sites can increase the absolute values of the O₂ adsorption energy. The O₂ dissociation barriers on an anatase surface with two H atoms at the subsurface sites or with a H surface adatom and a subsurface atom are much lower than that of the dissociation on a surface with H adatoms on the (101) surface. After the dissociation, OH, H₂O, and O adatoms may form on the surface. Because it is not difficult for H adatoms on the surface to diffuse to the subsurface sites, surface H doping atoms are very useful to reduce the O₂ dissociation barrier. The anatase particles with hydrogenated (101) surface are efficient catalysts to oxidize the adsorbed toxic gas molecule.