Quantum chemical prediction of reaction pathways and rate constants for the reactions of O x (x = 1 and 2) with pristine and defective graphite (0001) surfaces

Journal of Physical Chemistry C

Volumn 116, Issue 2, 2012, Pages 1841-1849

  Xu, S C ^a   Chen, Hui Lung ^b   Lin, M C ^a,c  

^a EMORY UNIVERSITY   (United States)

^b CHINESE CULTURE UNIVERSITY   (Taiwan)

^c NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION REACTION; DEFECT MODEL; DEFECT-FREE SURFACES; DENSITY-FUNCTIONAL TIGHT-BINDING; GRAPHITE SURFACES; HIGH TEMPERATURE; ON-THE-FLY; PES STUDIES; QUANTUM CHEMICAL; QUANTUM CHEMICAL MOLECULAR DYNAMICS SIMULATIONS; REACTION PATHWAYS; TEMPERATURE RANGE;

ADSORPTION; CARBON DIOXIDE; GRAPHENE; GRAPHITE; MOLECULAR DYNAMICS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; SURFACE DEFECTS;

REACTION KINETICS;

EID: 84862915332     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp206934r     Document Type: Article

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