Computational dataset for distinct O2 activation regimes and an activation–removal trade-off at 3d-metal-doped MoS2 sulfur vacancies
Creators
- 1. Graduate School of Carbon Neutrality, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, Republic of Korea
- 2. Graduate School of Semiconductor Materials and Devices Engineering, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, Republic of Korea
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Description
This record contains the computational data associated with the manuscript “Distinct O2 activation regimes and an activation–removal trade-off at 3d-metal-doped MoS2 sulfur vacancies” by Park and Kim. The dataset includes optimized atomic structures, representative VASP input templates, and curated tabulated data supporting the reported adsorption energies, structural parameters, electronic descriptors, and kinetic benchmarks for Fe-, Co-, Ni-, and Cu-doped MoS2 sulfur vacancies. The data are intended to support reproducibility of the figures and tables in the manuscript and the Supporting Information. Detailed descriptions of the individual files and folders are provided in the accompanying README.txt file.
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References
Journal reference (Manuscript describing the data deposited in this record. The reference will be updated upon publication.) S.-D. Park and S. Y. Kim, Distinct O2 activation regimes and an activation–removal trade-off at 3d-metal-doped MoS2 sulfur vacancies, manuscript submitted to npj Computational Materials (2026).
Journal reference (Co benchmark data (structural and NEB kinetic values) referenced in Table 1 and Figure 5 of the accompanying manuscript.) S.-D. Park, S. Y. Kim, J. Mater. Chem. A, 2026,14, 19620-19631., doi: 10.1039/D6TA01659F