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

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 374, Issue 42, 2010, Pages 4324-4330

  Han, S L ^a   Xue, Xinlian ^a   Nie, X C ^a   Zhai, H ^a   Wang, F ^a   Sun, Q ^a   Jia, Yu ^a   Li, S F ^a   Guo, Z X ^b  

^a ZHENGZHOU UNIVERSITY   (China)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Bimetallic cluster; d Band center; Electronic structure; First principles calculation

Indexed keywords

BINARY ALLOYS; CARBON DIOXIDE; COPPER ALLOYS; ELECTRONIC STRUCTURE; NANOCATALYSTS; NICKEL ALLOYS;

BIMETALLIC CLUSTERS; CHEMICAL ACTIVITIES; CO2 ADSORPTION; D-BAND CENTERS; DENSITY OF STATE; FIRST-PRINCIPLES CALCULATION; HIGH EFFICIENT; HOMO-LUMO GAPS;

CALCULATIONS;

EID: 77956619360     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2010.08.068     Document Type: Article

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