First-principles investigation of the activation of CO 2 molecule on TM/Cu (TM = Fe, Co and Ni) surface alloys

Applied Surface Science

Volumn 353, Issue , 2015, Pages 902-912

  Qiu, Mei ^a   Fang, Zhenxing ^a   Li, Yi ^a   Zhu, Jia ^b   Huang, Xin ^a,c   Ding, Kaining ^a   Chen, Wenkai ^a   Zhang, Yongfan ^a  

^a FUZHOU UNIVERSITY   (China)

^b JIANGXI NORMAL UNIVERSITY   (China)

^c Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry   (China)

Author keywords

Bimetallic alloys; CO 2 activation; d Band center; Density functional theory

Indexed keywords

ADSORPTION; ATOMS; CALCULATIONS; CARBON DIOXIDE; CHEMICAL ACTIVATION; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; NICKEL ALLOYS;

ADSORPTION PROPERTIES; BIMETALLIC ALLOYS; BONDING CHARACTERISTICS; CO2 ACTIVATION; CRYSTAL ORBITAL HAMILTON POPULATIONS; D-BAND CENTERS; FIRST-PRINCIPLES INVESTIGATIONS; PERIODIC DENSITY FUNCTIONAL THEORY CALCULATIONS;

COPPER ALLOYS;

EID: 84941961067     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2015.06.165     Document Type: Article

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