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Article: First-principles calculations on the role of ni-doping in Cunclusters: From geometric and electronic structures to chemical activities towards CO2

TitleFirst-principles calculations on the role of ni-doping in Cu<inf>n</inf>clusters: From geometric and electronic structures to chemical activities towards CO<inf>2</inf>
Authors
Han, S. L.Xue, XinlianNie, X. C.Zhai, H.Wang, F.Sun, Q.Jia, YuLi, S. F.Guo, Z. X.
Keywordsd-Band center
Electronic structure
Chemical activity towards CO 2
Bimetallic cluster
First-principles calculation
Issue Date2010
Citation
Physics Letters, Section A: General, Atomic and Solid State Physics, 2010, v. 374, n. 42, p. 4324-4330 How to Cite?
DOI: http://dx.doi.org/10.1016/j.physleta.2010.08.068
AbstractFirst-principles calculations have been applied to investigate the role of Ni-doping in modifying the geometric and electronic structures of Cunclusters (n=1-12), and the chemical activity of clusters towards CO2. The results reveal that Ni-doping introduces a significant modulation of the electronic structures, such as the density of states, HOMO-LUMO gaps and the d-band centers, which dominate their chemical activities towards CO2adsorption. Our findings contribute valuable information for high efficient Cu-Ni alloy nano-catalyst design.© 2010 Elsevier B.V.
Persistent Identifierhttp://hdl.handle.net/10722/262939
ISSN
0375-9601
2023 Impact Factor: 2.3
2023 SCImago Journal Rankings: 0.483
ISI Accession Number ID
WOS:000282728900010

 

DC FieldValueLanguage
dc.contributor.authorHan, S. L.-
dc.contributor.authorXue, Xinlian-
dc.contributor.authorNie, X. C.-
dc.contributor.authorZhai, H.-
dc.contributor.authorWang, F.-
dc.contributor.authorSun, Q.-
dc.contributor.authorJia, Yu-
dc.contributor.authorLi, S. F.-
dc.contributor.authorGuo, Z. X.-
dc.date.accessioned2018-10-08T09:28:52Z-
dc.date.available2018-10-08T09:28:52Z-
dc.date.issued2010-
dc.identifier.citationPhysics Letters, Section A: General, Atomic and Solid State Physics, 2010, v. 374, n. 42, p. 4324-4330-
dc.identifier.issn0375-9601-
dc.identifier.urihttp://hdl.handle.net/10722/262939-
dc.description.abstractFirst-principles calculations have been applied to investigate the role of Ni-doping in modifying the geometric and electronic structures of Cunclusters (n=1-12), and the chemical activity of clusters towards CO2. The results reveal that Ni-doping introduces a significant modulation of the electronic structures, such as the density of states, HOMO-LUMO gaps and the d-band centers, which dominate their chemical activities towards CO2adsorption. Our findings contribute valuable information for high efficient Cu-Ni alloy nano-catalyst design.© 2010 Elsevier B.V.-
dc.languageeng-
dc.relation.ispartofPhysics Letters, Section A: General, Atomic and Solid State Physics-
dc.subjectd-Band center-
dc.subjectElectronic structure-
dc.subjectChemical activity towards CO 2-
dc.subjectBimetallic cluster-
dc.subjectFirst-principles calculation-
dc.titleFirst-principles calculations on the role of ni-doping in Cu<inf>n</inf>clusters: From geometric and electronic structures to chemical activities towards CO<inf>2</inf>-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.physleta.2010.08.068-
dc.identifier.scopuseid_2-s2.0-77956619360-
dc.identifier.volume374-
dc.identifier.issue42-
dc.identifier.spage4324-
dc.identifier.epage4330-
dc.identifier.isiWOS:000282728900010-
dc.identifier.issnl0375-9601-

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