Quantum Chemical Study of the Dissociative Adsorption of OH and H2O on Pristine and Defective Graphite (0001) Surfaces: Reaction Mechanisms and Kinetics

Quantum chemical studies of the dissociative adsorption mechanisms and kinetics of OH x (x = 1, 2) on graphite (0001) surface models were carried out with emphasis on the influence of surface defects. Finite-size model systems for Stone−Wales type (SW), mono- (1V), and divacancy (2V) defects are stu...

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Veröffentlicht in:	Journal of physical chemistry. C 2007-01, Vol.111 (3), p.1355-1365
Hauptverfasser:	Xu, S. C, Irle, S, Musaev, D. G, Lin, M. C
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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