50 0

Phenol adsorption mechanism on the zinc oxide surface: Experimental, cluster DFT calculations, and molecular dynamics simulations

Title
Phenol adsorption mechanism on the zinc oxide surface: Experimental, cluster DFT calculations, and molecular dynamics simulations
Author
하산 르가즈
Keywords
Phenol; Adsorption; Zinc oxide; DFT; Molecular dynamics
Issue Date
2021-02
Publisher
ELSEVIER
Citation
JOURNAL OF MOLECULAR LIQUIDS, v. 324, Page. 114993-114993
Abstract
Pollution by phenols is considered a major environmental issue. Therefore, their removal from wastewaters is of great practical significance and is directly related to human health. Herein, a porous zinc oxide (ZnO) was synthesized by a simple precipitation method and used as an adsorbent for the removal of phenol at different operating conditions. Besides experimental investigations, a comprehensive understanding of the mechanism of phenol adsorption on ZnO surface at the molecular level was achieved by using cluster Density Functional Theory (DFT) and molecular dynamics (MD) simulations. The prepared adsorbent was characterized using a variety of techniques, including X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), as well as the Brunauer Emmett Teller (BET) method. The effects of different variables, such as pH, pH(pzc) (pH at the point of zero charge), initial concentration, and temperature, were investigated to optimize and understand the adsorption process. Possible controlling mechanism and the potential rate-limiting steps were analyzed using Lagergren's pseudo-first-order and pseudo-second-order models, and the data were found to follow the pseudo-second-order equation. The maximum removal of the phenol molecule was observed at pH=4 with adsorption capacities of 3.61 and 4.51mg/g at 30 degrees and 50 degrees, respectively. Furthermore, Cluster DFT calculations and molecular dynamics simulations were used to get deeper mechanistic insights on the adsorption behavior of the phenol molecule onto zinc oxide. DFT results confirmed the predominance of chemisorption while those from MD simulations indicated an increased interaction of ZnO with phenol in the presence of solvent due to water bridged H-bonds.
URI
https://www.sciencedirect.com/science/article/pii/S0167732220372354https://repository.hanyang.ac.kr/handle/20.500.11754/171884
ISSN
0167-7322
DOI
10.1016/j.molliq.2020.114993
Appears in Collections:
OFFICE OF ACADEMIC AFFAIRS[E](교무처) > Center for Creative Convergence Education(창의융합교육원) > Articles
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE