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dc.contributor.authorSun, Tao
dc.contributor.authorWang, Yun
dc.contributor.authorZhang, Haimin
dc.contributor.authorLiu, Porun
dc.contributor.authorZhao, Huijun
dc.date.accessioned2017-10-24T04:47:18Z
dc.date.available2017-10-24T04:47:18Z
dc.date.issued2015
dc.identifier.issn0021-9797
dc.identifier.doi10.1016/j.jcis.2015.05.016
dc.identifier.urihttp://hdl.handle.net/10072/102498
dc.description.abstractAnatase TiO2 (0 0 1) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (0 0 1) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (0 0 1) surface prefer the dissociative states. A novel double-bidentate configuration has been found due to the structural match between oxalic acid and the (0 0 1) surface. More charge is transferred from the adsorbed oxalic acid to the surface with the double-bidentate configuration when comparing with other adsorption structures. Thus, there is a positive correlation relationship between the transferred charge amount and the interfacial bond numbers when oxalic acid adsorbs on the anatase TiO2 (0 0 1) surface. The adsorption energies with dispersion corrections have demonstrated that the van der Waals interactions play an important role in the adsorption, especially when adsorbates are close to the surface.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAcademic Press
dc.publisher.placeUnited States
dc.relation.ispartofpagefrom180
dc.relation.ispartofpageto186
dc.relation.ispartofjournalJournal of Colloid and Interface Science
dc.relation.ispartofvolume454
dc.subject.fieldofresearchPhysical sciences
dc.subject.fieldofresearchOther physical sciences not elsewhere classified
dc.subject.fieldofresearchChemical sciences
dc.subject.fieldofresearchOther chemical sciences not elsewhere classified
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchOther engineering not elsewhere classified
dc.subject.fieldofresearchcode51
dc.subject.fieldofresearchcode519999
dc.subject.fieldofresearchcode34
dc.subject.fieldofresearchcode349999
dc.subject.fieldofresearchcode40
dc.subject.fieldofresearchcode409999
dc.titleAdsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.facultyGriffith Sciences, Griffith School of Environment
gro.hasfulltextNo Full Text
gro.griffith.authorZhao, Huijun
gro.griffith.authorLiu, Porun
gro.griffith.authorWang, Yun


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