Quantum chemical prediction of pathways and rate constants for reactions of CO and CO2 with vacancy defects on graphite (0001) surfaces

Journal of Physical Chemistry C

Volumn 113, Issue 43, 2009, Pages 18772-18777

  Xu, S C ^a,b,c   Irle, S ^a,b,c   Musaev, D G ^a,b,c   Lin, M C ^a,b,c  

^a EMORY UNIVERSITY   (United States)

^b NAGOYA UNIVERSITY   (Japan)

^c NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON HEXAGON; CO MOLECULE; DENSITY-FUNCTIONAL TIGHT-BINDING; DISSOCIATIVE ADSORPTION; MOLECULAR MODELS; ON-THE-FLY; PES STUDIES; QUANTUM CHEMICAL; QUANTUM CHEMICAL MOLECULAR DYNAMICS SIMULATIONS; REACTION PATHWAYS; RICE-RAMSPERGER-KASSEL-MARCUS; TEMPERATURE RANGE; VACANCY DEFECTS;

ADSORPTION; DEFECTS; GRAPHITE; MOLECULAR DYNAMICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION KINETICS; SIMULATORS; VACANCIES; WAVE FUNCTIONS;

CARBON MONOXIDE;

EID: 70449580872     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9056994     Document Type: Article

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