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

Dyfyniad
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


Nid yw'r data hwn ar gael ar hyn o bryd oherwydd: Bwriad i gyhoeddi canlyniadau prosiect
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2021
Fformat y data: .txt
Meddalwedd ofynnol: Any text editor.
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2019.0081529534

Disgrifiad

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).


Allweddeiriau

Density functional theory, Iron Oxides, Spinels, Surface science

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2021-19-01 am 14:13