First principles theoretical study of the hole-assisted conversion of CO to CO2 on the anatase TiO2(101) surface

Journal of Chemical Physics

Volumn 134, Issue 10, 2011, Pages

  Wanbayor, Raina ^a,b   Deák, Peter ^b   Frauenheim, Thomas ^b   Ruangpornvisuti, Vithaya ^a  

^a CHULALONGKORN UNIVERSITY   (Thailand)

^b UNIVERSITY OF BREMEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANATASE TIO; ENERGY GAIN; FIRST-PRINCIPLES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS SIMULATIONS; OXIDATION OF CO; OXIDATION PROCESS; PHOTO-CATALYTIC; POSITIVELY CHARGED; ROOM TEMPERATURE; THEORETICAL STUDY;

ADSORPTION; DENSITY FUNCTIONAL THEORY; DESORPTION; MOLECULAR DYNAMICS; OXIDATION; OXYGEN; OXYGEN VACANCIES; TITANIUM DIOXIDE;

ACTIVATION ENERGY;

EID: 79952686367     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3562366     Document Type: Article

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