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