TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study
DFT calculations at B3LYP/6–31 g(d,p) with the D3 version of Grimme’s dispersion are performed to investigate the application of TM-encapsulated Mg12O12 nano-cages (TM = Mn, Fe, and Co) as a hydrogen storage material. The molecular dynamic (MD) calculations are utilized to examine the stability of t...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-04-01
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| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379722001279 |