Unraveling the sorption mechanisms of ciprofloxacin on the surface of zeolite 4A (001) in aqueous medium by DFT and MC approaches

Unraveling the sorption mechanisms of ciprofloxacin on the surface of zeolite 4A (001) in aqueous medium by DFT and MC approaches

The adsorption mechanism of ciprofloxacin (CIP) and its ionic form were investigated using density functional theory (DFT) and molecular dynamics (MD), with the goal of forecasting their adsorption behavior in terms of gap energy, global reactivity descriptors, Fukui functions, adsorption energies,...

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Bibliographic Details
Main Authors: Fredy Harcel Kamgang Djioko, Cyrille Ghislain Fotsop, Georges Kamgang Youbi, Simeon Chukwudozie Nwanonenyi, Chinyere Ada Madu, Emeka Emmanuel Oguzie
Format: Article
Language:English
Published: Elsevier 2024-02-01
Series:Applied Surface Science Advances
Subjects:
Adsorption mechanism
Ciprofloxacin
Zeolite
DFT
Molecular dynamics
Online Access:http://www.sciencedirect.com/science/article/pii/S2666523923001769

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http://www.sciencedirect.com/science/article/pii/S2666523923001769

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