Intrinsic Effects of Sulfidation on the Reactivity of Zero-Valent Iron With Trichloroethene: DFT Calculations

This dataset contains the input and output files of density functional theory (DFT) calculations supporting the research published in the peer-reviewed article "Intrinsic Effects of Sulfidation on the Reactivity of Zero-Valent Iron With Trichloroethene: A DFT Study" by M. Brumovský and D. Tunega, available at DOI 10.1021/acs.jpcc.3c04459. Please cite this article when using the dataset.

This dataset includes the following data:
*  Structures and energies of various surface slab models, encompassing pristine and modified iron surfaces (Fe(110), Fe(111), S-in-Fe(110), S-on-Fe(110), S1/4ML-Fe(110), S1/2ML-Fe(110), O-on-Fe(110), OH-on-Fe(110), and H-on-Fe(110)).
*  Structures and energies of isolated TCE, H2O, and H2 molecules.
*  Adsorption configurations of TCE molecule and its dechlorination products at the mentioned surfaces, including transition state calculations using the CI-NEB method. 
*  Adsorption configurations of H2O and H species at Fe(110), S-in-Fe(110), and S-on-Fe(110) surfaces.
*  In specific cases, data related to implicit solvation, charge analysis, and density of states calculations.

Files are organized according to the respective modeled surfaces. The final geometry data can be found in the CONTCAR files, while energy data can be found in the OUTCAR files. Please note that the POTCAR files are not allowed to be made publicly accessible but are specified within the OUTCAR files. For additional details about input and output files, refer to the VASP manual. 

The fully relaxed unit cell of Fe is accessible in a previously published dataset, available at doi 10.5281/zenodo.6338412.

Funding: This research received support from the Austrian Science Fund (FWF) under 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. This dataset is provided under the Creative Commons Attribution 4.0 International license.