Iron Nitride Nanoparticles for Enhanced Reductive Dechlorination of Trichloroethylene: 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 Enhanced Reductive Dechlorination of Trichloroethylene" by M. Brumovský et al., doi 10.1021/acs.est.1c08282, is based. Please cite this article when using the dataset.

The dataset includes:
*  Fully relaxed unit cells of Fe, Fe4N, and FeS in the folder "Unit_cells"
*  Structures and energies of adsorbed TCE and H2O molecules on the Fe(110), Fe4N(001), and FeS(001) surfaces in the folder "Adsorption_calculations"
*  Transition state calculations of TCE chemisorption and the first dechlorination step on the Fe4N(001) surface, including frequency calculations of transitions states, in the folder "NEB_calculations_on_Fe4N"
*  TCE homolytic bond dissociation energies calculated using VASP and TURBOMOLE in the folder "BDE_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. 

Funding: This work was supported by the Austrian Science Fund (FWF) project M 2892-N and the University of Ostrava (IRP201826, SGS06/PrF/2021). The Vienna Scientific Cluster (Project No. 70544) and IT4 Innovations National Supercomputing Center (LM2015070) are 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.