First-principles DFT and BoltzTraP investigation of multifunctional properties of XNiH3 (X = Li, Na, K) perovskite hydrides: Thermoelectric and hydrogen storage potential
This work presents a comprehensive first-principles investigation of the structural, electronic, thermoelectric, and hydrogen storage properties of XNiH3 (X = Li, Na, K) perovskite-type hydrides, using density functional theory (DFT) within the generalized gradient approximation (GGA), coupled with...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-10-01
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| Series: | Next Energy |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949821X25001656 |
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