title: Probing the interactions of phenol with oxygenated functional groups on curved fullerene-like sheets in activated carbon.
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.
authors.affiliation: School of Science and Engineering, Teesside University, Borough Road, Middlesbrough, TS1 3BA, UK. c.yin@tees.ac.uk.
authors.forename: Chun-Yang
authors.initials: CY
authors.lastname: Yin
authors.affiliation: Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore. ngmf@ihpc.a-star.edu.sg.
authors.forename: Man-Fai
authors.initials: MF
authors.lastname: Ng
authors.affiliation: School of Chemical Engineering and Advanced Materials, Newcastle University, NE1 7RU, UK.
authors.forename: Bee-Min
authors.initials: BM
authors.lastname: Goh
authors.affiliation: Centre for Microscopy, Characterisation and Analysis (CMCA), The University of Western Australia (M010), 35 Stirling Highway, Crawley WA 6009, Australia.
authors.forename: Martin
authors.initials: M
authors.lastname: Saunders
authors.affiliation: School of Science and Engineering, Teesside University, Borough Road, Middlesbrough, TS1 3BA, UK. c.yin@tees.ac.uk.
authors.forename: Nick
authors.initials: N
authors.lastname: Hill
authors.affiliation: Surface Analysis and Materials Engineering Research Group, School of Engineering & Information Technology, Murdoch University, Murdoch, Western Australia 6150, Australia.
authors.forename: Zhong-Tao
authors.initials: ZT
authors.lastname: Jiang
authors.affiliation: Leibniz Institute for Solid State and Materials Research (IFW) Dresden, Institute for Complex Materials, Helmholtzstraße 20, D-01069 Dresden, Germany.
authors.forename: Juan
authors.initials: J
authors.lastname: Balach
authors.affiliation: Chemical Engineering Department, King Saud University, Riyadh 11421, Saudi Arabia.
authors.forename: Mohanad
authors.initials: M
authors.lastname: El-Harbawi