Dataset for article: Adsorption of the hydrophobic organic pollutant hexachlorobenzene to phyllosilicate minerals

This repository contains data obtained from first principle DFT calculations at the PBE-D3 DFT levelby the program VASP  for the research article 

Title: "Adsorption of the hydrophobic organic pollutant hexachlorobenzene to phyllosilicate minerals"published in Environmental Science and Pollution Research (2023) 30:36824–36837.

Authors: Leonard Böhm, Peter Grančič, Eva Scholtzová, Benjamin Justus Heyde, Rolf-Alexander Düring, Jan Siemens, Martin H. Gerzabek & Daniel Tunega.

Please cite that article when using this dataset.

The systems in the dataset are models of Me-montmorillonite layers (Me = Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba)interacting with hexachlorobenzene (HCB) molecule. Calculated are interaction energies of optimized geometries of HCB...Me-Mnt complexes. Dateset contains tables with collected calculated adsorption energies and main geometrical paramters.The structure of dataset is following:Rep_Ads_I directory contains directories for HCB molecule, and for complexes of HCB with Li-Mnt to Rb-Mnt. Each directory of complexes contains corresponding directory of isolated Me-Mnt layer. The second directory, Rep_ads_II has the same structure as Rep_Ads_I directory for Me=Mg, Ca, Sr, and Ba.In each directory are the main files for VASP calculations:input geometry data (POSCAR.norm file)optimized geometry  (CONTCAR.norm file)input parameters for VASP (INCAR file)k-points (KPOINT file)complete output files (OUTCAR.norm and vasprun.xml.norm files)POTCAR file with pseudopotentials are not provided due to copyright restrictions. Their type can be found in OUTCAR file or vasprun.xml file.

Funding: This work has been supported by German Research Foundation (Deutsche Forschungsgemeinschaft, DFG), grant number 443637168, BO5388/1–1 and Austrian Science Fund (Fonds zur Förderung der Wissenschaftlichen Forschung, FWF), grant number I 4876–N in the bilateral project ”Clay minerals as sorbents for hydrophobic organic chemicals – ClayHOC”.  The resultspresented have been achieved using the Vienna Scientific Cluster (VSC), project number 70544.

Terms of use: These data are provided "as is", without any warranty. This dataset is provided under the Creative Commons Attribution 4.0 International license.