Dissociation free energy profiles for water and methanol on TiO2 surfaces

Journal of Physical Chemistry C

Volumn 114, Issue 26, 2010, Pages 11522-11526

  Sánchez, Verónica M ^a   Cojulun, Julie A ^a,b   Scherlis, Damián A ^a  

^a Instituto de Quimica Fisica de los Materiales Medio Ambiente y Energia   (Argentina)

^b Irvine   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; ENTROPIC CONTRIBUTIONS; REACTION FREE ENERGY; TIO; UMBRELLA SAMPLING; ZERO TEMPERATURES;

ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; FREE ENERGY; METHANOL; MOLECULAR DYNAMICS; OXIDE MINERALS; REACTION KINETICS; TITANIUM DIOXIDE;

DISSOCIATION;

EID: 77954247598     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp102361z     Document Type: Article

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