First-principles investigation of adsorption of N 2O on the anatase TiO 2 (1 0 1) and the CO pre-adsorbed TiO 2 surfaces

Computational Materials Science

Volumn 58, Issue , 2012, Pages 24-30

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

^a CHULALONGKORN UNIVERSITY   (Thailand)

^b UNIVERSITY OF BREMEN   (Germany)

Author keywords

Anatase TiO 2 (1 0 1); CO adsorption; Mars van Krevelen mechanism; N 2O adsorption; Oxygen vacancy; Periodic DFT

Indexed keywords

ADSORPTION ENERGIES; ANATASE TIO; CO ADSORPTION; FIRST-PRINCIPLES; FIRST-PRINCIPLES INVESTIGATIONS; GENERALIZED GRADIENT APPROXIMATIONS; PERIODIC DFT; PHOTO-CATALYTIC; SPIN-POLARIZED DENSITY FUNCTIONAL THEORY; TIO;

ADSORPTION; CARBON DIOXIDE; OXYGEN VACANCIES; REDOX REACTIONS;

TITANIUM DIOXIDE;

EID: 84857771347     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.01.015     Document Type: Article

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