2026-06-12T21:51:48Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:vermx-08476 2026-05-28T12:36:14Z openaire_data community-mcarchive

Park, Soon-Dong Park, Soon-Dong Kim, Sung Youb 2026-05-28 <p>This record contains the computational data associated with the manuscript “Distinct O<sub>2</sub> activation regimes and an activation–removal trade-off at 3d-metal-doped MoS<sub>2</sub> 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 MoS<sub>2</sub> 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.</p> text/plain application/zip https://doi.org/10.24435/materialscloud:ah-n5 oai:materialscloud.org:vermx-08476 mcid:2026.106 eng Materials Cloud https://doi.org/10.1039/D6TA01659F https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:fx-h3 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode MoS2 sulfur vacancy single-atom catalyst density functional theory oxygen activation transition metal doping strain engineering 2D materials electronic-structure descriptors COHP Computational dataset for distinct O2 activation regimes and an activation–removal trade-off at 3d-metal-doped MoS2 sulfur vacancies info:eu-repo/semantics/other