File Download
There are no files associated with this item.
Links for fulltext
(May Require Subscription)
- Publisher Website: 10.1016/j.physleta.2010.08.068
- Scopus: eid_2-s2.0-77956619360
- WOS: WOS:000282728900010
- Find via
Supplementary
- Citations:
- Appears in Collections:
Article: First-principles calculations on the role of ni-doping in Cun clusters: From geometric and electronic structures to chemical activities towards CO2
Title | First-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 | |
Keywords | d-Band center Electronic structure Chemical activity towards CO 2 Bimetallic cluster First-principles calculation |
Issue Date | 2010 |
Citation | Physics Letters, Section A: General, Atomic and Solid State Physics, 2010, v. 374, n. 42, p. 4324-4330 How to Cite? |
Abstract | First-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 Identifier | http://hdl.handle.net/10722/262939 |
ISSN | 2023 Impact Factor: 2.3 2023 SCImago Journal Rankings: 0.483 |
ISI Accession Number ID |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Han, S. L. | - |
dc.contributor.author | Xue, Xinlian | - |
dc.contributor.author | Nie, X. C. | - |
dc.contributor.author | Zhai, H. | - |
dc.contributor.author | Wang, F. | - |
dc.contributor.author | Sun, Q. | - |
dc.contributor.author | Jia, Yu | - |
dc.contributor.author | Li, S. F. | - |
dc.contributor.author | Guo, Z. X. | - |
dc.date.accessioned | 2018-10-08T09:28:52Z | - |
dc.date.available | 2018-10-08T09:28:52Z | - |
dc.date.issued | 2010 | - |
dc.identifier.citation | Physics Letters, Section A: General, Atomic and Solid State Physics, 2010, v. 374, n. 42, p. 4324-4330 | - |
dc.identifier.issn | 0375-9601 | - |
dc.identifier.uri | http://hdl.handle.net/10722/262939 | - |
dc.description.abstract | First-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.language | eng | - |
dc.relation.ispartof | Physics Letters, Section A: General, Atomic and Solid State Physics | - |
dc.subject | d-Band center | - |
dc.subject | Electronic structure | - |
dc.subject | Chemical activity towards CO 2 | - |
dc.subject | Bimetallic cluster | - |
dc.subject | First-principles calculation | - |
dc.title | First-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.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1016/j.physleta.2010.08.068 | - |
dc.identifier.scopus | eid_2-s2.0-77956619360 | - |
dc.identifier.volume | 374 | - |
dc.identifier.issue | 42 | - |
dc.identifier.spage | 4324 | - |
dc.identifier.epage | 4330 | - |
dc.identifier.isi | WOS:000282728900010 | - |
dc.identifier.issnl | 0375-9601 | - |