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dc.contributor.authorZhao, Wenwen
dc.contributor.authorTian, Feng Hui
dc.contributor.authorWang, Xiaobin
dc.contributor.authorZhao, Linghuan
dc.contributor.authorWang, Yun
dc.contributor.authorFu, Aiping
dc.contributor.authorYuan, Shuping
dc.contributor.authorChu, Tianshu
dc.contributor.authorXia, Linhua
dc.contributor.authorYu, Jimmy C
dc.contributor.authorDuan, Yunbo
dc.date.accessioned2017-05-03T15:50:04Z
dc.date.available2017-05-03T15:50:04Z
dc.date.issued2014
dc.identifier.issn0021-9797
dc.identifier.doi10.1016/j.jcis.2014.05.025
dc.identifier.urihttp://hdl.handle.net/10072/67111
dc.description.abstractIn this paper, density functional theory (DFT) calculation was employed to study the adsorption of nitric oxide (NO) on the highly reactive anatase TiO2 (001) surface. For comparison, the adsorption of NO on the (101) surface was also considered. Different from the physical adsorption on the (101) surface, NO molecules are found to chemisorb on the TiO2 (001) surface. The twofold coordinate oxygen atoms (O2c) on the anatase (001) surface are the active sites. Where NO is oxidized into a nitrite species (NO2-) trapping efficiently on the surface, with one of the surface Ti-5c-O-2c bonds adjacent to the adsorption site broken. Our results, therefore, supply a theoretical guidance to remove NO pollutants using highly reactive anatase TiO2 (001) facets. (C) 2014 Elsevier Inc. All rights reserved.
dc.description.peerreviewedYes
dc.description.publicationstatusYes
dc.languageEnglish
dc.language.isoeng
dc.publisherElsevier
dc.publisher.placeUnited States
dc.relation.ispartofstudentpublicationN
dc.relation.ispartofpagefrom18
dc.relation.ispartofpageto23
dc.relation.ispartofjournalJournal of Colloid and Interface Science
dc.relation.ispartofvolume430
dc.rights.retentionY
dc.subject.fieldofresearchPhysical sciences
dc.subject.fieldofresearchChemical sciences
dc.subject.fieldofresearchInorganic green chemistry
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchcode51
dc.subject.fieldofresearchcode34
dc.subject.fieldofresearchcode340204
dc.subject.fieldofresearchcode40
dc.titleRemoval of nitric oxide by the highly reactive anatase TiO2 (0 0 1) surface: A density functional theory study
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.hasfulltextNo Full Text
gro.griffith.authorWang, Yun


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