Title: Individual adsorption of arsenate and phosphate species on the magnetite Fe₃O₄(001) surface - data

Citation
Santos-Carballal D, de Leeuw NH (2021). Individual adsorption of arsenate and phosphate species on the magnetite Fe₃O₄(001) surface - data. Cardiff University. http://doi.org/10.17035/d.2019.0081529534


This data is not currently available because: Intent to publish project results
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2021
Data format: .txt
Software Required: Any text editor.
Estimated total storage size of dataset: Less than 100 megabytes
DOI: 10.17035/d.2019.0081529534

Description

The individual adsorption of arsenate As(V) and phosphate P(V) species on the magnetite Fe3O4(001) has been investigated using density functional theory (DFT) calculations. Magnetite is an earth abundant, low-cost and non-toxic metal oxide material of considerable interest that is increasingly used for the remediation of contaminated groundwater and soil. The work involved studying the interaction between the diprotonated or monoprotonated species and magnetite to simulate various pH conditions. The data described here are ASCII files containing the adsorption energy for all the binding configurations found. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).


Keywords

Density functional theory, Iron Oxides, Spinels, Surface science

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Last updated on 2021-19-01 at 14:13