https://doi.org/10.1140/epjb/s10051-021-00195-8
Regular Article - Solid State and Materials
Mechanical and electronic properties of perovskite hydrides LiCaH
and NaCaH for hydrogen storage applications
Department of Environmental Protection Technologies, Vocational School, Izmir Democracy University, 35140, Izmir, Turkey
Received:
9
May
2021
Accepted:
1
September
2021
Published online:
16
September
2021
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 
and 
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. and have band gaps as 2.37 eV and 2.23 eV, respectively. The gravimetric hydrogen density of is found to be 5.7 wt% and 4.38 wt% for 
which are reasonable in line with the goal that is set by US Energy Department which is 4.5 wt%.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021
