Structural, electronic, and hydriding properties of Li2MgSi
| Autor: | Martin S. Meyer, Jan F. Herbst |
|---|---|
| Rok vydání: | 2010 |
| Předmět: |
Hydrogen
business.industry Chemistry Band gap Mechanical Engineering Inorganic chemistry Enthalpy Metals and Alloys chemistry.chemical_element Electronic structure Crystal structure Hydrogen storage Semiconductor Mechanics of Materials Materials Chemistry Physical chemistry business Electronic band structure |
| Zdroj: | Journal of Alloys and Compounds. 492:65-68 |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2009.12.032 |
| Popis: | An investigation of Li2MgSi, with particular emphasis on its potential as a hydrogen storage material, is reported. A cubic P 4 ¯ 3 m crystal structure, differing from previous determinations, is established. We find that the material reversibly sorbs ∼2.8 mass% hydrogen at T ∼ 300 °C according to the reaction Li2MgSi + H2 ↔ ½Mg2Si + 2LiH + ½Si. Electronic structure calculations indicate that Li2MgSi is a semiconductor with a small, indirect gap of ∼0.2 eV. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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