Phenol dissociation on pristine and defective graphene

H. Widjaja; I. Oluwoye; M. Altarawneh; A.A.B. Hamra; H.N. Lim; N.M. Huang; C-Y Yin; Z-T Jiang

doi:10.1016/j.susc.2016.10.010

Back

Phenol dissociation on pristine and defective graphene

Journal article

Open access

Peer reviewed

Phenol dissociation on pristine and defective graphene

H. Widjaja, I. Oluwoye, M. Altarawneh, A.A.B. Hamra, H.N. Lim, N.M. Huang, C-Y Yin and Z-T Jiang

Surface Science, Vol.657, pp.10-14

2017

DOI: https://doi.org/10.1016/j.susc.2016.10.010

Files and links (2)

pdf

Hantarto Widjaja et al.pdfDownload View

Author’s Version Open Access

url

Link to Published Version *Subscription may be requiredView

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.

Details

Title: Phenol dissociation on pristine and defective graphene
Authors/Creators: H. Widjaja (Author/Creator) - Murdoch University
I. Oluwoye (Author/Creator) - Murdoch University
M. Altarawneh (Author/Creator) - Murdoch University
A.A.B. Hamra (Author/Creator) - Universiti Putra Malaysia
H.N. Lim (Author/Creator) - Universiti Putra Malaysia
N.M. Huang (Author/Creator) - University of Malaya
C-Y Yin (Author/Creator) - Teesside University
Z-T Jiang (Author/Creator) - Murdoch University
Publication Details: Surface Science, Vol.657, pp.10-14
Publisher: Elsevier BV
Identifiers: 991005545291007891
Murdoch Affiliation: School of Engineering and Information Technology
Language: English
Resource Type: Journal article

Metrics

55 File views/ downloads

33 Record Views

2 Times Cited - Web of Science

InCites Highlights

These are selected metrics from InCites Benchmarking & Analytics tool, related to this output

Collaboration types: Domestic collaboration; International collaboration
Citation topics: 2 Chemistry; 2.76 2D Materials; 2.76.39 Graphene
Web Of Science research areas: Chemistry, Physical; Physics, Condensed Matter
ESI research areas: Physics