Staff View: Phenol dissociation on pristine and defective graphene

Phenol dissociation on pristine and defective graphene

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. Theoretic...

Full description

Saved in:

Bibliographic Details
Main Authors:	Widjaja, Hantarto, Oluwoye, Ibukun, Altarawneh, Mohammednoor, Hamra, A.A.B., Lim, Hong Ngee, Huang, Nay Ming, Yin, Chun Yang, Jiang, Zhong Tao
Format:	Article
Published:	Elsevier 2017
Subjects:	Q Science (General) QC Physics QD Chemistry
Online Access:	http://eprints.um.edu.my/22806/ https://doi.org/10.1016/j.susc.2016.10.010
Tags:	Add Tag No Tags, Be the first to tag this record!

id	my.um.eprints.22806
record_format	eprints
spelling	my.um.eprints.228062019-10-22T04:19:33Z http://eprints.um.edu.my/22806/ Phenol dissociation on pristine and defective graphene Widjaja, Hantarto Oluwoye, Ibukun Altarawneh, Mohammednoor Hamra, A.A.B. Lim, Hong Ngee Huang, Nay Ming Yin, Chun Yang Jiang, Zhong Tao Q Science (General) QC Physics QD Chemistry 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. Elsevier 2017 Article PeerReviewed Widjaja, Hantarto and Oluwoye, Ibukun and Altarawneh, Mohammednoor and Hamra, A.A.B. and Lim, Hong Ngee and Huang, Nay Ming and Yin, Chun Yang and Jiang, Zhong Tao (2017) Phenol dissociation on pristine and defective graphene. Surface Science, 657. pp. 10-14. ISSN 0039-6028 https://doi.org/10.1016/j.susc.2016.10.010 doi:10.1016/j.susc.2016.10.010
institution	Universiti Malaya
building	UM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaya
content_source	UM Research Repository
url_provider	http://eprints.um.edu.my/
topic	Q Science (General) QC Physics QD Chemistry
spellingShingle	Q Science (General) QC Physics QD Chemistry Widjaja, Hantarto Oluwoye, Ibukun Altarawneh, Mohammednoor Hamra, A.A.B. Lim, Hong Ngee Huang, Nay Ming Yin, Chun Yang Jiang, Zhong Tao Phenol dissociation on pristine and defective graphene
description	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.
format	Article
author	Widjaja, Hantarto Oluwoye, Ibukun Altarawneh, Mohammednoor Hamra, A.A.B. Lim, Hong Ngee Huang, Nay Ming Yin, Chun Yang Jiang, Zhong Tao
author_facet	Widjaja, Hantarto Oluwoye, Ibukun Altarawneh, Mohammednoor Hamra, A.A.B. Lim, Hong Ngee Huang, Nay Ming Yin, Chun Yang Jiang, Zhong Tao
author_sort	Widjaja, Hantarto
title	Phenol dissociation on pristine and defective graphene
title_short	Phenol dissociation on pristine and defective graphene
title_full	Phenol dissociation on pristine and defective graphene
title_fullStr	Phenol dissociation on pristine and defective graphene
title_full_unstemmed	Phenol dissociation on pristine and defective graphene
title_sort	phenol dissociation on pristine and defective graphene
publisher	Elsevier
publishDate	2017
url	http://eprints.um.edu.my/22806/ https://doi.org/10.1016/j.susc.2016.10.010
_version_	1648736216650088448
score	13.211869

Phenol dissociation on pristine and defective graphene

Similar Items