Iron Nitride Nanoparticles for Rapid Dechlorination of Mixed Chlorinated Ethene Contamination: DFT Calculations

This dataset contains input and output files of density functional theory calculations on which the computational part of the peer-reviewed article "Iron nitride nanoparticles for rapid dechlorination of mixed chlorinated ethene contamination" by M. Brumovský et al., doi 10.1016/j.jhazmat.2022.129988, is based. Please cite this article when using the dataset.

The dataset includes:
*  Structures and energies of adsorbed cis-DCE and PCE molecules on the Fe(110), Fe4N(001), and FeS(001) surfaces in the folder "Adsorption_calculations", including structures and energies of adsorbed TCE on the FeS(001) surface
*  cis-DCE and PCE homolytic bond dissociation energies calculated using VASP and TURBOMOLE in the folder "BDE_calculations"
*  Relaxed structures of dechlorinated intermediates on the Fe(110), Fe4N(001), and FeS(001) surfaces in the folder "Intermediates"
*  Transition state calculations of chloroethene dechlorination reactions, including frequency calculations of transitions states, in the folder "NEB_calculations"
*  Energies of reactants, products, and transitions states calculated with the inclusion of the solvent effect in the folder "VASPsol_calculations"

The final geometries and energies calculated using VASP are reported in the CONTCAR and OUTCAR files, respectively. Note that the POTCAR files are not allowed to be made publicly accessible. However, their description is given in the OUTCAR files. Please consult VASP/TURBOMOLE manual for more information regarding input and output files.

The fully relaxed unit cells of Fe, Fe4N, and FeS, as well as adsorption calculations of TCE, and transition state calculations of TCE chemisorption and its first dechlorination step on the Fe4N(001) surface are accessible in a previously published dataset, doi 10.5281/zenodo.6338412.

Funding: This work was supported by the Austrian Science Fund (FWF) project M 2892-N. The Vienna Scientific Cluster (Project No. 70544) is gratefully acknowledged for providing computational resources.

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