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

Hdl Handle:
http://hdl.handle.net/10149/593082
Title:
Probing the interactions of phenol with oxygenated functional groups on curved fullerene-like sheets in activated carbon
Authors:
Yin, C. A. (Chun Yang); Ng, M. F. (Man Fai); Goh, B. M. (Bee Min); Saunders, M. (Martin); Hill, Nick; Jiang, Z. T. (Zhong Tao); Balach, J. (Juan); El-Harbawi, M. (Mohanad)
Affiliation:
Teesside University, Technology Futures Institute
Citation:
Yin, C. A. (Chun Yang); Ng, M. F. (Man Fai); Goh, B. M. (Bee Min); Saunders, M. (Martin); Hill, Nick; Jiang, Z. T. (Zhong Tao); Balach, J. (Juan); El-Harbawi, M. (Mohanad) (2016) 'Probing the interactions of phenol with oxygenated functional groups on curved fullerene-like sheets in activated carbon' Physical Chemistry Chemical Physics; First published online 05 Jan 2016
Publisher:
Royal Society of Chemistry
Journal:
Physical Chemistry Chemical Physics
Issue Date:
5-Jan-2016
URI:
http://hdl.handle.net/10149/593082
DOI:
10.1039/C5CP06089C
Additional Links:
http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C5CP06089C
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 π-π interaction, while the effect of groups acting on the concave part of the curved sheet does not impart the same detriment.
Type:
Article
Language:
en
Keywords:
Activated carbon; density functional theory; transmission electron microscopy; phenol adsorption; oxygenated functional groups
ISSN:
1463-9076; 1463-9084
Rights:
Author can archive post-print (ie final draft post-refereeing) subject to 12 month embargo. For full details see http://www.sherpa.ac.uk/romeo [Accessed 08/01/2016]

Full metadata record

DC FieldValue Language
dc.contributor.authorYin, C. A. (Chun Yang)en
dc.contributor.authorNg, M. F. (Man Fai)en
dc.contributor.authorGoh, B. M. (Bee Min)en
dc.contributor.authorSaunders, M. (Martin)en
dc.contributor.authorHill, Nicken
dc.contributor.authorJiang, Z. T. (Zhong Tao)en
dc.contributor.authorBalach, J. (Juan)en
dc.contributor.authorEl-Harbawi, M. (Mohanad)en
dc.date.accessioned2016-01-08T10:37:32Zen
dc.date.available2016-01-08T10:37:32Zen
dc.date.issued2016-01-05en
dc.identifier.citationPhysical Chemistry Chemical Physics; First published online 05 Jan 2016en
dc.identifier.issn1463-9076en
dc.identifier.issn1463-9084en
dc.identifier.doi10.1039/C5CP06089Cen
dc.identifier.urihttp://hdl.handle.net/10149/593082en
dc.description.abstractThe 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 π-π interaction, while the effect of groups acting on the concave part of the curved sheet does not impart the same detriment.en
dc.language.isoenen
dc.publisherRoyal Society of Chemistryen
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C5CP06089Cen
dc.rightsAuthor can archive post-print (ie final draft post-refereeing) subject to 12 month embargo. For full details see http://www.sherpa.ac.uk/romeo [Accessed 08/01/2016]en
dc.subjectActivated carbonen
dc.subjectdensity functional theoryen
dc.subjecttransmission electron microscopyen
dc.subjectphenol adsorptionen
dc.subjectoxygenated functional groupsen
dc.titleProbing the interactions of phenol with oxygenated functional groups on curved fullerene-like sheets in activated carbonen
dc.typeArticleen
dc.contributor.departmentTeesside University, Technology Futures Instituteen
dc.identifier.journalPhysical Chemistry Chemical Physicsen
or.citation.harvardYin, C. A. (Chun Yang); Ng, M. F. (Man Fai); Goh, B. M. (Bee Min); Saunders, M. (Martin); Hill, Nick; Jiang, Z. T. (Zhong Tao); Balach, J. (Juan); El-Harbawi, M. (Mohanad) (2016) 'Probing the interactions of phenol with oxygenated functional groups on curved fullerene-like sheets in activated carbon' Physical Chemistry Chemical Physics; First published online 05 Jan 2016en
dc.eprint.versionAuthor accepted manuscripten
dc.embargo12 monthsen
dc.date.accepted2016-01-05en
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