Can I read Computational DFT study of magnetite/graphene oxide nanoadsorbent: interfacial chemical behavior and remediation performance of heavy metals hydrates from aqueous system on EtoBox?

Computational DFT study of magnetite/graphene oxide nanoadsorbent: interfacial chemical behavior and remediation performance of heavy metals hydrates from aqueous system by Esraa M. El‐Fawal; Lamia Saad; Yasser M. Moustafa is a Environmental Science article available to read on EtoBox.

What is Computational DFT study of magnetite/graphene oxide nanoadsorbent: interfacial chemical behavior and remediation performance of heavy metals hydrates from aqueous system about?

## Abstract Herein, magnetite/graphene oxide hybrid (MGO) was facilely synthesized and analyzed by various techniques such as X‐ray diffraction spectroscopy, Fourier transform infrared spectroscopy, transmission electron microscopy, Brunauer, Emmett, and Teller surface area analyzer, and Raman spectroscopy. A computational density functional theory (DFT) has been applied for the first time to determine the removal mechanism of zinc (Zn^2+^), nickel (Ni^2+^), and chromium (Cr^6+^) hydrates onto the prepared MGO. The adsorption binding energy and geometries of the metal hydrates with oxygen functional group (i.e., hydroxyl, epoxide, carboxylic, carbonyl groups, and magnetite on the MGO surface) were estimated. The complexes configurations comprised via sitting the metal ion perpendicular and above the MGO surface. The zinc hydrate portended to bind more strongly than Ni^2+^ and Cr^6+^. Zinc hydrate is favorable to coordinate with hydroxyl and carboxylic group than the other functional groups. The pseudo‐second‐order kinetic and Langmuir isotherm models are well convenient for kinetics and isotherm sorption process, respectively. The results determined that the sorption of heavy metal

Who reads Computational DFT study of magnetite/graphene oxide nanoadsorbent: interfacial chemical behavior and remediation performance of heavy metals hydrates from aqueous system?

Author

Esraa M. El‐Fawal; Lamia Saad; Yasser M. Moustafa

Publisher

Water Environment Federation; Wiley (John Wiley & Sons); Wiley (ISSN 1061-4303)

Published

2020

Language

EN

Field

Environmental Science (Physical Sciences)