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, DOI https://doi.org/10.1016/j.susc.2016.10.010.
Full text not available from this repository.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.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | Density functional theory (DFT); Nudged elastic band (NEB); Graphene; Phenol; Phenoxy; Stone-Wales; Vacancy defects |
| Subjects: | Q Science > Q Science (General) Q Science > QC Physics Q Science > QD Chemistry |
| Divisions: | Faculty of Science > Department of Physics |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 22 Oct 2019 04:19 |
| Last Modified: | 22 Oct 2019 04:19 |
| URI: | http://eprints.um.edu.my/id/eprint/22806 |
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