Insight into the effect of d-orbital electron rearrangements induced by Zr–H interactions: first-principles calculations
The study elucidates the differences in hydrogen adsorption mechanisms between zirconium and zirconium hydride from the perspective of orbital bonding, offering a theoretical basis for understanding hydrogen embrittlement.
Authors
- Tuman Zhang
- Jian Wei
- Lin Hou (ORCID: https://orcid.org/0009-0003-9017-0328)
- Jianxu Ding (ORCID: https://orcid.org/0000-0002-3002-7023)
- Yangyang Jiang (ORCID: https://orcid.org/0009-0005-8724-313X)
- Lu Ren (ORCID: https://orcid.org/0000-0002-3915-1784)
Institutions
- Ningbo University (CN)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d4ta09084e
- Citations
- 4
- Primary Topic
- Nuclear Materials and Properties
- Type
- article
- Field-Weighted Citation Impact
- 2.07
Funders
- National Natural Science Foundation of China
- Ningbo Municipal Bureau of Science and Technology
- Natural Science Foundation of Ningbo
- Natural Science Foundation of Zhejiang Province