Chemisorption of a hydrogen adatom on metal doped α-Zr (0 0 0 1) surfaces in a vacuum and an implicit solvation environment
First-principles calculations have been carried out to investigate the adsorption of a hydrogen adatom on 24 metal doped α-Zr (0 0 0 1) surfaces in both a vacuum and an implicit solvation environment. The dopant are the elements in the 4th and 5th periods in the periodic table. Doping elements at th...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2017-12-01
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| Series: | Nuclear Materials and Energy |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179117300315 |