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Probing the interactions of phenol with oxygenated functional groups on curved fullerene-like sheets in activated carbon

Lookup NU author(s): Professor Chun Yang Yin, Dr Bee Min Goh

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Abstract

The mechanism(s) of interactions of phenol with oxygenated functional groups (OH, COO and COOH) in nanopores of activated carbon (AC) is a contentious issue among researchers. This mechanism is of particular interest because a better understanding of the role of such groups in nanopores would essentially translate to advances in AC production and use, especially in regard to the treatment of organic-based wastewaters. We therefore attempt to shed more light on the subject by employing density functional theory (DFT) calculations in which fullerene-like models integrating convex or concave structure, which simulate the eclectic porous structures on AC surface, are adopted. TEM analysis, EDS mapping and Boehm titration are also conducted on actual phenol-adsorbed AC. Our results suggest the widely-reported phenomenon of decreased phenol uptake on AC due to increased concentration of oxygenated functional groups is possibly attributed to the increased presence of the latter on the convex side of the curved carbon sheets. Such a system effectively inhibits phenol from getting direct contact with the carbon sheet, thus constraining any available p-p interaction, while the effect of groups acting on the concave part of the curved sheet does not impart the same detriment.


Publication metadata

Author(s): Yin CY, Ng MF, Goh BM, Saunders M, Hill N, Jiang ZT, Balach J, El-Harbawi M

Publication type: Article

Publication status: Published

Journal: Physical Chemistry Chemical Physics

Year: 2016

Volume: 18

Issue: 5

Pages: 3700-3705

Print publication date: 07/02/2016

Online publication date: 05/01/2016

Acceptance date: 05/01/2016

ISSN (print): 1463-9076

ISSN (electronic): 1463-9084

Publisher: Royal Society of Chemistry

URL: http://dx.doi.org/10.1039/C5CP06089C

DOI: 10.1039/c5cp060897


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Funding

Funder referenceFunder name
Teesside University's University Research Fund
Commonwealth Government
State Government
University Government
RGP-VPP-303Deanship of Scientific Research at King Saud University

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