First Principles Calculations and Experiments to Determine the Hydrogenation Process of Cu-Li-Mg
Density Functional Theory (DFT) calculations were performed. They were firstly implemented to optimize the structure and refine the stoichiometry of the only ternary compound, CuLi0.08Mg1.92 of the Cu-Li-Mg system. Furthermore using DFT, several possible structures of CuMg2Hx were optimized. Since m...
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| Other Authors: | , , |
| Format: | article |
| Language: | eng |
| Published: |
2013
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10216/101559 |
| Country: | Portugal |
| Oai: | oai:repositorio-aberto.up.pt:10216/101559 |