First-principles periodic density functional study of CO adsorption on spinel-type CuCr2O4 (100) surface

Chinese Journal of Chemical Physics

Volumn 20, Issue 5, 2007, Pages

  Xu, Xiang Lan ^a   Chen, Wen Kai ^a   Sun, Bao Zhen ^a   Wang, Xia ^a   Lu, Chun Hai ^b  

^a FUZHOU UNIVERSITY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Adsorption; CO; CuCr2O4 (100) surface; Density functional theory

Indexed keywords

ADSORPTION; BOND LENGTH; COBALT; DENSITY FUNCTIONAL THEORY; MOLECULES;

ADSORPTION ENERGIES; BONDING MECHANISM; CATALYTIC PROPERTIES; FIRST PRINCIPLES; GEOMETRY OPTIMIZATION; MULLIKEN CHARGES; PERIODIC DENSITY; POPULATION ANALYSIS;

CHROMIUM COMPOUNDS;

EID: 38549120750     PISSN: 16740068     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-0068/20/05/557-562     Document Type: Article

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