TY  - JOUR
SN  - 00092509
PB  - Elsevier Ltd
Y1  - 2020///
VL  - 220
UR  - https://www.scopus.com/inward/record.uri?eid=2-s2.0-85081991286&doi=10.1016%2fj.ces.2020.115608&partnerID=40&md5=682aadf335a1f6da60bcfa56ca8becc7
JF  - Chemical Engineering Science
A1  - Zango, Z.U.
A1  - Sambudi, N.S.
A1  - Jumbri, K.
A1  - Abu Bakar, N.H.H.
A1  - Abdullah, N.A.F.
A1  - Negim, E.-S.M.
A1  - Saad, B.
AV  - none
KW  - Adsorption; Anthracene; Binding energy; Field emission microscopes; Fourier transform infrared spectroscopy; Metal-Organic Frameworks; Molecular modeling; Organometallics; Removal; Scanning electron microscopy; Thermogravimetric analysis
KW  -  Brunauer-emmett-teller surface areas; Chrysene; Desorption measurements; Enhanced adsorptions; Field emission scanning electron microscopy; Fourier transformed infrared spectroscopy; Molecular docking; Surface interactions
KW  -  Zirconium metallography
ID  - scholars12901
TI  - 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
N1  - cited By 45
N2  - 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 adsorptionâ??desorption measurements. The porous nature of the materials was revealed by the higher Brunauer-Emmett-Teller (BET) surface area of 1420 m2 gâ??1, 985 m2 gâ??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
ER  -