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Publication Detail
First-principles calculations on the role of Ni-doping in Cu-n clusters: From geometric and electronic structures to chemical activities towards CO2
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Han SL, Xue XL, Nie XC, Zhai H, Wang F, Sun Q, Jia Y, Li SF, Guo ZX
  • Publisher:
    ELSEVIER SCIENCE BV
  • Publication date:
    20/09/2010
  • Pagination:
    4324, 4330
  • Journal:
    PHYS LETT A
  • Volume:
    374
  • Issue:
    42
  • Print ISSN:
    0375-9601
  • Language:
    EN
  • Keywords:
    First-principles calculation, Electronic structure, Bimetallic cluster, d-Band center, Chemical activity towards CO2, RESOLVED PHOTOEMISSION ARUPS, AUGMENTED-WAVE METHOD, SIMPLE METAL-CLUSTERS, METHANOL SYNTHESIS, SURFACE SEGREGATION, BIMETALLIC CLUSTERS, COPPER CLUSTERS, SHELL STRUCTURE, CARBON-DIOXIDE, ADSORPTION
  • Addresses:
    Li, SF
    Zhengzhou Univ
    Sch Phys & Engn
    Zhengzhou
    450001
    Peoples R China
Abstract
First-principles calculations have been applied to investigate the role of Ni-doping in modifying the geometric and electronic structures of Cu-n clusters (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 CO2 adsorption. Our findings contribute valuable information for high efficient Cu-Ni alloy nano-catalyst design. (c) 10 Published by Elsevier B.V.
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