ReaxFF reactive force field study of the dissociation of water on titania surfaces

Journal of Physical Chemistry C

Volumn 117, Issue 20, 2013, Pages 10558-10572

  Raju, Muralikrishna ^a   Kim, Sung Yup ^b   Van Duin, Adri C T ^b   Fichthorn, Kristen A ^a,b  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISTRIBUTION OF WATER; MOLECULAR AND DISSOCIATIVE ADSORPTION; MOLECULAR DYNAMICS SIMULATIONS; REACTIVE FORCE FIELD; STRETCHING MODES; THEORETICAL STUDY; WATER DISSOCIATION; WATER-WATER INTERACTIONS;

ADSORPTION; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; EXPERIMENTS; HYDROGEN BONDS; MOLECULAR DYNAMICS; OXIDE MINERALS; TITANIUM DIOXIDE;

DISSOCIATION;

EID: 84878135513     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp402139h     Document Type: Article

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