Stability, Electronic Structure, and Dehydrogenation Properties of Pristine and Doped 2D MgH2 by the First Principles Study
Based on first principles calculations, we theoretically predict the new two-dimensional (2D) MgH2. The thermodynamic stability, partial density of states, electron localization function, and Bader charge of pure and the transition metal (Ti, V, and Mn) doped 2D MgH2 are investigated. The results sh...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2018-06-01
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| Series: | Metals |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2075-4701/8/7/482 |