Phenol dissociation on pristine and defective graphene

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• 作者：Hantarto Widjaja^a ; Ibukun Oluwoye^a ; Mohammednoor Altarawneh^a ; ^{M.Altarawneh@Murdoch.edu.au} ; A.A.B. Hamra^b ; H.N. Lim^b ; N.M. Huang^c ; Chun-Yang Yin^d ; Zhong-Tao Jiang^a
• 关键词：Density functional theory (DFT) ; Nudged elastic band (NEB) ; Graphene ; Phenol ; Phenoxy ; Stone-Wales ; Vacancy defects
• 刊名：Surface Science
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：657
• 期：Complete
• 页码：10-14
• 全文大小：618 K
• 卷排序：657

文摘

This contribution inspects phenol dissociation on both pristine and defective graphene. Graphene with asymmetric monovacancy dissociates phenol into phenoxy and an H atom. Fission of the phenol O–H bond on this defective graphene appears barrierless with reaction exothermicity as high as 2.2 eV.