The location of excess electrons on H2O/TiO2(110) surface and its role in the surface reactions
作者单位：State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of Sciences
会议名称：《第十五届全国化学动力学会议》
会议日期：2017年
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
关 键 词：DFT excess electrons H2O dissociation TiO2(110) surface
摘 要：Excess electrons play a key role in many of the properties of *** their behavior is important for improving the performance of TiO in energy-related *** we describe a DFT+U study of the locations of the unpaired electron(UPE) on rutile TiO(110)(R-TiO(110)) surface and H O/R-TiO(110) *** contrast to previous studies,we find that the UPE tends to migrate to the surface H O-Ti with the increasing of H O coverage and UPE *** addition,we have shown that the UPE plays an important role in the O-H bond dissociation and other important elementary reactions in photo-catalytic H O dissociation on R-TiO(110).