Improved calculation framework for Prussian Blue analogues as a battery material
This DFT functional-performance benchmark establishes practical recommendations for the accurate modeling of Prussian Blue analogues (PBAs), enabling reliable predictions of structure, voltage and ion transport for sodium-ion battery design.
Authors
- Mohsen Sotoudeh (ORCID: https://orcid.org/0000-0002-0970-5336)
- Ivano E. Castelli (ORCID: https://orcid.org/0000-0001-5880-5045)
- S. Baumgart (ORCID: https://orcid.org/0000-0002-4121-5521)
- Axel Groß (ORCID: https://orcid.org/0000-0003-4037-7331)
Institutions
- Karlsruhe Institute of Technology (DE)
- Universität Ulm (DE)
- Helmholtz-Institute Ulm (DE)
- Technical University of Denmark (DK)
Publication Details
- Journal
- EES batteries.
- Published
- 2025-12-08
- DOI
- https://doi.org/10.1039/d5eb00211g
- Primary Topic
- Advancements in Battery Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Center of Excellence for Learning in Education, Science and Technology
- Deutsche Forschungsgemeinschaft
- Novo Nordisk
- Novo Nordisk Fonden