Breaking the poisoning paradigm: a high-throughput DFT screening of high-entropy alloys with a focus on phonon-induced uncertainty
Although surface poisoning is typically thought to deactivate electrocatalysis, this work suggests its intentional application in promoting HER via a systematic high-throughput machine learning and DFT exploration of HEAs.
Authors
- Mohsen Tamtaji (ORCID: https://orcid.org/0000-0001-9118-5474)
- William A. Goddard (ORCID: https://orcid.org/0000-0003-0097-5716)
- GuanHua Chen (ORCID: https://orcid.org/0000-0001-5015-0902)
Institutions
- California Institute of Technology (US)
- QuantumCTek (China) (CN)
- University of Hong Kong (HK)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5ta03759j
- Citations
- 2
- Primary Topic
- High Entropy Alloys Studies
- Type
- article
- Field-Weighted Citation Impact
- 1.43
Funders
- National Science Foundation
- Hong Kong Government