Show simple item record

dc.contributor.authorLiu, Hao
dc.contributor.authorTan, Kai
dc.contributor.author谭凯
dc.date.accessioned2013-03-15T03:43:48Z
dc.date.available2013-03-15T03:43:48Z
dc.date.issued2012-07
dc.identifier.citationCOMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,991:98-101zh_CN
dc.identifier.issn2210-271X
dc.identifier.urihttp://dx.doi.org/10.1016/j.comptc.2012.04.004
dc.identifier.uriWOS:000305919500014
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/15142
dc.description.abstractWe have performed a density functional theory (OFT) study based on the periodic method to provide a detailed description of the electronic and adsorption properties of single-walled TiO2 anatase nanotubes. Both (n, 0) and (m, 0) TiO2 nanotubes, with diameters ranging from 9.8 angstrom to 23 angstrom, are considered for the study of structure and adsorption processes. Our calculated results show that the molecular and dissociative adsorptions of water on TiO2 nanotubes are exothermic. However, molecular adsorption is energetically favorable. Molecular adsorption of the outer surface of (n, 0) tube is energetically favorable and molecular adsorption of the inner surface of (0, m) tube is energetically favorable. Furthermore, we found that the surface curvature of TiO2NTs plays a major role in water splitting and a minor role in the molecular adsorption of water on the surface of the tubes. These results are interpreted in terms of the peculiar electronic properties of the TiO2 nanotube during the examination of the interaction among water molecules on the TiO2 nanotubes surface. (C) 2012 Elsevier B.V. All rights reserved.zh_CN
dc.description.sponsorshipNational Science Foundation of China [20873107]; Ministry of Science and Technology of China [2011CB808504]; NFFTBS [J1030415]zh_CN
dc.language.isoenzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.subjectDensity functional calculationszh_CN
dc.subjectTiO2 nanotubezh_CN
dc.subjectAdsorption; Waterzh_CN
dc.titleAdsorption of water on single-walled TiO2 nanotube: A DFT investigationzh_CN
dc.typeArticlezh_CN


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record