Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional

Journal of Chemical Physics

Volumn 144, Issue 4, 2016, Pages

  Nattino, Francesco ^a   Migliorini, Davide ^a   Bonfanti, Matteo ^b   Kroes, Geert Jan ^a  

^a LEIDEN UNIVERSITY   (Netherlands)

^b UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DISSOCIATION; METHANE; MOLECULAR DYNAMICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY; REACTION KINETICS; SEARCH ENGINES; TEMPERATURE DISTRIBUTION; VAN DER WAALS FORCES;

AB INITIO MOLECULAR DYNAMICS; CORRELATION FUNCTIONALS; DISSOCIATION REACTIONS; EXCHANGE-CORRELATION FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; ROTATIONAL ALIGNMENT; SPECIFIC REACTION PARAMETERS; VAN DER WAALS INTERACTION;

DENSITY FUNCTIONAL THEORY;

EID: 84956987869     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4939520     Document Type: Article

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