Computational study on adsorption characteristics of phenol and guaiacol over single and multiple nitrogen-doped graphene

Agrawal, Kushagra and Kishore, Nanda 2021. Computational study on adsorption characteristics of phenol and guaiacol over single and multiple nitrogen-doped graphene. ChemistrySelect 6 (30) , pp. 7682-7690. 10.1002/slct.202102060

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Abstract

The electronic properties like the electrostatic potential, molecular orbitals, charge distribution, spin density distribution, the density of states, etc are studied for defective and non-defective nitrogen-doped graphene. Subsequently, guaiacol and phenol adsorption is conducted over the surface to determine their adsorption characteristics like adsorption energy, charge transfer, dipole moment change. The doping enhances the adsorption characteristics of the graphene by altering the electronic properties of the material in a favorable manner.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Publisher:	Wiley
ISSN:	2365-6549
Date of Acceptance:	27 July 2021
Last Modified:	23 Jan 2023 12:45
URI:	https://orca.cardiff.ac.uk/id/eprint/155137

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