Studies of the Electronic, Optical, and Thermodynamic Properties for Metal-Doped LiH Crystals by First Principle Calculations
| Autor: | Li-Na Wu, Fei-Hu Liu, Qing Zhang, Shao-Yi Wu |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
General Physics and Astronomy Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Metal doped Experimental physics Hydrogen storage chemistry.chemical_compound chemistry Lithium hydride First principle Physical and Theoretical Chemistry 0210 nano-technology Mathematical Physics |
| Zdroj: | Zeitschrift für Naturforschung A. 75:575-586 |
| ISSN: | 1865-7109 0932-0784 |
| Popis: | Hydrogen as a clean and abundant energy source with high energy density is considered as a promising solution to future energy crisis, although storage of hydrogen is still challenging. Lithium hydride can be an alternative for hydrogen storage because of its small volume and high storage capacities, although this material is unsuitable as hydrogen reservoir because of its high dehydriding temperature. The density functional theory calculations based on the first principle are applied to study the physical properties of LiH without and with different metal M (M=Al, Fe, and Ru). The M-substituted systems exhibit lower dehydriding temperatures than the pure LiH, and Li1−x Al x H may be the most suitable candidate for hydrogen reservoir owing to the high hydrogen content and low dehydriding temperature. The stability and thermodynamic properties for hydrogen storage are discussed for these systems. The kinetics and the optical activity in the visible and infrared regions are enhanced by the metal dopants, characterized by the M impurity bands in the band gaps of the doped systems. |
| Databáze: | OpenAIRE |
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