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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.
PHYS LETT A
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.
|Title:||First-principles calculations on the role of Ni-doping in Cu-n clusters: From geometric and electronic structures to chemical activities towards CO2|
|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
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
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