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First-principles calculations on the role of Ni-doping in Cu-n clusters: From geometric and electronic structures to chemical activities towards CO2

Han, SL; Xue, XL; Nie, XC; Zhai, H; Wang, F; Sun, Q; ... Guo, ZX; + view all (2010) First-principles calculations on the role of Ni-doping in Cu-n clusters: From geometric and electronic structures to chemical activities towards CO2. PHYS LETT A , 374 (42) 4324 - 4330. 10.1016/j.physleta.2010.08.068.

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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.

Type:Article
Title:First-principles calculations on the role of Ni-doping in Cu-n clusters: From geometric and electronic structures to chemical activities towards CO2
DOI:10.1016/j.physleta.2010.08.068
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
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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