DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs
| Autor: | Dragojlović, Milijana, Radaković, Jana, Batalović, Katarina |
|---|---|
| Rok vydání: | 2022 |
| Předmět: |
Renewable Energy
Sustainability and the Environment Hydride stability Metal dopant Energy Engineering and Power Technology 02 engineering and technology Hydrogen storage 021001 nanoscience & nanotechnology Condensed Matter Physics DFT 01 natural sciences AlH Fuel Technology 0103 physical sciences 010306 general physics 0210 nano-technology |
| Zdroj: | International Journal of Hydrogen Energy |
| ISSN: | 0360-3199 |
| Popis: | AlH3 has been considered for a long time as a hydrogen storage material with suitable gravimetric and volumetric density for practical applications. Among eight AlH3 polymorphs observed so far, in this work we focus our attention on an investigation of the effects of various metal dopants in α- and β-AlH3, to perceive a way of enhancing them. Substitutional incorporation of the metal dopants (Li, Sc, Ti, Cu, Cr, Fe, Nb, Mo, Zn, or Zr) is considered, as well as interstitial doping with Li, Sc, Ti, Cu, and Zr. The density functional theory (DFT) (using GGA-PW91) approach is used to address the crystal structure, bonding, dopant stability, and changes in hydrogen desorption energy. In addition, the kinetics of hydrogen desorption is also considered for several interstitially doped cases, by calculating the stability of native point defects. Promising results are presented for Zr, Ti, and Sc – doped hydrides. Doped hydrides, here studied, are considered as n- or p-type semiconducting materials, enabling wider application overcoming hydrogen storage scope. |
| Databáze: | OpenAIRE |
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