Computational insights into hydrogen adsorption energies on medium-entropy oxides
A DFT and machine learning study of hydrogen adsorption on 2000 random surface configurations of a prototypical medium-entropy oxide reveals important local environment descriptors.
Authors
- Vassiliki‐Alexandra Glezakou (ORCID: https://orcid.org/0000-0001-6028-7021)
- De‐en Jiang (ORCID: https://orcid.org/0000-0001-5167-0731)
- Zili Wu (ORCID: https://orcid.org/0000-0002-4468-3240)
- Haohong Song (ORCID: https://orcid.org/0009-0003-2037-7905)
Institutions
- Oak Ridge National Laboratory (US)
- Vanderbilt University (US)
Publication Details
- Journal
- Catalysis Science & Technology
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cy00583c
- Citations
- 1
- Primary Topic
- Catalytic Processes in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.52
Funders
- U.S. Department of Energy
- Office of Science
- Basic Energy Sciences
- Chemical Sciences, Geosciences, and Biosciences Division