Mechanical and electronic properties of perovskite hydrides LiCaH$$_{\mathrm {{3}}}$$ and NaCaH$$_{\mathrm {{3}}}$$ for hydrogen storage applications
| العنوان: | Mechanical and electronic properties of perovskite hydrides LiCaH$$_{\mathrm {{3}}}$$ and NaCaH$$_{\mathrm {{3}}}$$ for hydrogen storage applications |
|---|---|
| المؤلفون: | Selgin Al |
| المصدر: | The European Physical Journal B. 94 |
| بيانات النشر: | Springer Science and Business Media LLC, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Hydrogen density, Materials science, Solid-state physics, Hydrogen, Band gap, chemistry.chemical_element, Condensed Matter Physics, Electronic, Optical and Magnetic Materials, Hydrogen storage, Crystallography, chemistry, Energy (signal processing), Electronic properties, Perovskite (structure) |
| الوصف: | New methods and materials for storing hydrogen efficiently and safely have been studied intensively recently since hydrogen is being a great energy carrier for future green energy usage. One of these material groups is lightweight perovskite hydrides. The current study deals with $$\hbox {LiCaH}_{\mathrm {3}}$$ and $$\hbox {NaCaH}_{\mathrm {3}}$$ perovskite hydrides with regards to structural, elastic, electronic, mechanical stability, and hydrogen storage properties. All computations have been done using first principles calculations. Both perovskite hydrides are found to be mechanically stable and ductile in nature. Electronic band structures of hydrides depict indirect band gaps for both perovskite hydrides, indicating that they are non-metallic. $$\hbox {LiCaH}_{\mathrm {3}}$$ and $$\hbox {NaCaH}_{\mathrm {3}}$$ have band gaps as 2.37 eV and 2.23 eV, respectively. The gravimetric hydrogen density of $$\hbox {LiCaH}_{\mathrm {3}}$$ is found to be 5.7 wt% and 4.38 wt% for $$\hbox {NaCaH}_{\mathrm {3 }}$$ which are reasonable in line with the goal that is set by US Energy Department which is 4.5 wt%. |
| تدمد: | 1434-6036 1434-6028 |
| DOI: | 10.1140/epjb/s10051-021-00195-8 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::e997a89808466513d68dedbea8a72221 https://doi.org/10.1140/epjb/s10051-021-00195-8 |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi...........e997a89808466513d68dedbea8a72221 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14346036 14346028 |
|---|---|
| DOI: | 10.1140/epjb/s10051-021-00195-8 |