eprintid: 12901
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/01/29/01
datestamp: 2023-11-10 03:27:27
lastmod: 2023-11-10 03:27:27
status_changed: 2023-11-10 01:49:49
type: article
metadata_visibility: show
creators_name: Zango, Z.U.
creators_name: Sambudi, N.S.
creators_name: Jumbri, K.
creators_name: Abu Bakar, N.H.H.
creators_name: Abdullah, N.A.F.
creators_name: Negim, E.-S.M.
creators_name: Saad, B.
title: Experimental and molecular docking model studies for the adsorption of polycyclic aromatic hydrocarbons onto UiO-66(Zr) and NH2-UiO-66(Zr) metal-organic frameworks
ispublished: pub
keywords: Adsorption; Anthracene; Binding energy; Field emission microscopes; Fourier transform infrared spectroscopy; Metal-Organic Frameworks; Molecular modeling; Organometallics; Removal; Scanning electron microscopy; Thermogravimetric analysis, Brunauer-emmett-teller surface areas; Chrysene; Desorption measurements; Enhanced adsorptions; Field emission scanning electron microscopy; Fourier transformed infrared spectroscopy; Molecular docking; Surface interactions, Zirconium metallography
note: cited By 45
abstract: Metal-organic frameworks UiO-66(Zr) and NH2-UiO-66(Zr) were characterized by x-ray diffraction (XRD), fourier transformed infrared spectroscopy (FTIR), field emission scanning electron microscopy (SEM), thermogravimetry (TG) and N2 adsorption�desorption measurements. The porous nature of the materials was revealed by the higher Brunauer-Emmett-Teller (BET) surface area of 1420 m2 g�1, 985 m2 g�1 and particles size of 7.56 nm, 3.56 nm for UiO-66(Zr) and NH2-UiO-66(Zr) respectively. Enhanced adsorption capacity and recyclability of the MOFs towards anthracene (ANT) and chrysene (CRY) removal in aqueous medium was achieved. 98.6 and 96.4 of ANT was removed within 25 mins, while 97.9 and 95.7 of CRY was removed within 30 mins for the UiO-66(Zr) and NH2-UiO-66(Zr) respectively. Molecular docking was employed to model the surface interactions of the synthesized MOFs with the pollutants and the simulated binding energies were in good agreement with the experimental results. © 2020 Elsevier Ltd
date: 2020
publisher: Elsevier Ltd
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85081991286&doi=10.1016%2fj.ces.2020.115608&partnerID=40&md5=682aadf335a1f6da60bcfa56ca8becc7
id_number: 10.1016/j.ces.2020.115608
full_text_status: none
publication: Chemical Engineering Science
volume: 220
refereed: TRUE
issn: 00092509
citation:   Zango, Z.U. and Sambudi, N.S. and Jumbri, K. and Abu Bakar, N.H.H. and Abdullah, N.A.F. and Negim, E.-S.M. and Saad, B.  (2020) Experimental and molecular docking model studies for the adsorption of polycyclic aromatic hydrocarbons onto UiO-66(Zr) and NH2-UiO-66(Zr) metal-organic frameworks.  Chemical Engineering Science, 220.   ISSN 00092509