Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO2-anatase

Journal of Chemical Physics

Volumn 119, Issue 14, 2003, Pages 7445-7450

  Tilocca, Antonio ^a   Selloni, Annabella ^a  

^a PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; APPROXIMATION THEORY; CHEMISORPTION; COMPUTER SIMULATION; DISSOCIATION; FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; OPTIMIZATION; STOICHIOMETRY; WATER;

ANATASE; FIRST PRINCIPLE CAR-PARRINELLO MOLECULAR DYNAMIC SIMULATION; FREE ENERGY BARRIER; MOLECULAR ADSORPTION; OXYGEN VACANCY;

TITANIUM DIOXIDE;

EID: 0142149101     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1607306     Document Type: Article

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