First principles study of CO adsorption-CO2 desorption mechanisms on oxidized doped-gold cationic clusters MAun O m+ (M = Ti, Fe; N = 1,4-7; M = 1-2)

International Journal of Quantum Chemistry

Volumn 111, Issue 2, 2011, Pages 510-519

  Fernández, Eva M ^a   Torres, Maria B ^b   Balbás, Luis C ^c  

^a INSTITUTO DE CIENCIA DE MATERIALES DE MADRID   (Spain)

^b UNIVERSITY OF BURGOS   (Spain)

^c UNIVERSITY OF VALLADOLID   (Spain)

Author keywords

CO oxidation; CO2 desorption; doped gold clusters; reactivity of cationic gold clusters

Indexed keywords

AGGREGATE FORMING; BIMETALLIC CLUSTERS; CATIONIC CLUSTER; CATIONIC GOLD CLUSTERS; CLUSTER SIZES; CO ADSORPTION; CO MOLECULE; CO OXIDATION; CO2 DESORPTION; DESORPTION ENERGY; DESORPTION MECHANISM; DOPED-GOLD CLUSTERS; EQUILIBRIUM COMPOSITIONS; FIRST-PRINCIPLES STUDY; GOLD COMPLEXES; GROUND STATE GEOMETRY; INTERMEDIATE COMPLEX; SEQUENTIAL MECHANISM; SMALL ENERGY; STRUCTURAL DEFORMATION; TRANSITION METAL IMPURITIES;

ADSORPTION; DESORPTION; GOLD; GROUND STATE; MOLECULES; OXIDATION; TRANSITION METALS;

GOLD COMPOUNDS;

EID: 78649708504     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22667     Document Type: Article

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