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Phenol dissociation on pristine and defective graphene

Widjaja, H., Oluwoye, I., Altarawneh, M., Hamra, A.A.B., Lim, H.N., Huang, N.M., Yin, C-Y and Jiang, Z-T (2017) Phenol dissociation on pristine and defective graphene. Surface Science, 657 . pp. 10-14.

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Link to Published Version: http://dx.doi.org/10.1016/j.susc.2016.10.010
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Abstract

Phenol (C6H5O‒H) dissociation on both pristine and defective graphene sheets in terms of associated enthalpic requirements of the reaction channels was investigated. Here, we considered three common types of defective graphene, namely, Stone-Wales, monovacancy and divacancy configurations. Theoretical results demonstrate that, graphene with monovacancy creates C atoms with dangling bond (unpaired valence electron), which remains particularly useful for spontaneous dissociation of phenol into phenoxy (C6H5O) and hydrogen (H) atom. The reactions studied herein appear barrierless with reaction exothermicity as high as 2.2 eV. Our study offers fundamental insights into another potential application of defective graphene sheets.

Publication Type: Journal Article
Murdoch Affiliation: School of Engineering and Information Technology
Publisher: Elsevier BV
Copyright: © 2016 Elsevier B.V.
URI: http://researchrepository.murdoch.edu.au/id/eprint/34927
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