cff-version: 1.2.0
abstract: "<p class="ql-align-justify">Optimized structures in the VASP POSCAR format for our study <em>'On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study'</em> are provided in this dataset. It includes different single-atom Re surface species and the important intermediates and transition states for CO2 activation for lower energy Re species.</p>"
authors:
  - family-names: Avadakkam
    given-names: Sreenithya 
    orcid: "https://orcid.org/0000-0001-8598-291X"
  - family-names: Kolganov
    given-names: Alexander
  - family-names: Yeu
    given-names: In Won
  - family-names: Risansyauqi
    given-names: Muhammad Helmi
  - family-names: Pidko
    given-names: Evgeny
    orcid: "https://orcid.org/0000-0001-9242-9901"
title: "Data underlying the publication: On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/198a447c-78a0-4728-b05e-d2a89beaf1ff.v1
license: CC BY 4.0
date-released: 2024-09-17