Phenol dissociation on pristine and defective graphene
Document Type
Article
Publication Date
1-1-2017
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.
Keywords
Density functional theory (DFT), Nudged elastic band (NEB), Graphene, Phenol, Phenoxy, Stone-Wales, Vacancy defects
Divisions
PHYSICS
Publication Title
Surface Science
Volume
657
Publisher
Elsevier