Theoretical prediction of the structural, mechanical, hydrogen storage, dynamic, thermodynamic and photoelectronic properties of new Al-based hydrides X2AlH6 (X = K, Rb) for hydrogen storage applications

Investigation on the hydrogen storage properties, electronic, elastic, and thermodynamic of Zintl Phase Hydrides XGaSiH (X = sr, ca, ba)

Exploring the structural, physical and hydrogen storage properties of Cr-based perovskites YCrH3 (Y = Ca, Sr, Ba) for hydrogen storage applications

Ab initio studies of newly proposed zirconium based novel combinations of hydride perovskites ZrXH3 (X = Zn, Cd) as hydrogen storage applications

First-principles investigation for the hydrogen storage, mechanical, electronic, optical, dynamic, and thermodynamic properties of XMnH3 (X=Na, K, Rb) perovskites for hydrogen storage applications

In this work, we conduct a comprehensive research of XRhH3 (X = Ca, Ba) hydrides using first-principles calculations, including their crystal structure, photoelectric, mechanical, dynamic, thermodynamic and hydrogen storage properties. Based on the Pugh’s ratio (B/G) along with Poisson’s ratio, it is concluded that XRhH3 (X = Ca, Ba) hydrides are both ductile ionic compounds. As evidenced by electronic property studies, these materials demonstrate metallic traits. Evaluating the formation energy and adherence to the Born stability criterion confirms that CaRhH3 and BaRhH3 possess both mechanical and thermodynamic stability. Analysis of the phonon dispersion curves reveals that they are both kinetically stable as well. The optical properties of XRhH3 (X = Ca, Ba) compounds demonstrate notably high polarizability and reflectivity. Our calculations indicate that the gravimetric hydrogen storage capacities of 2.07 wt% for CaRhH3 and 1.24 wt% for BaRhH3, respectively, with the corresponding dehydrogen temperatures of 350.3 K and 246.2 K, respectively. Hydrogen ion migration barriers for CaRhH3 and BaRhH3 are 0.80 and 0.80 eV, revealing the efficient diffusion. These findings suggest that CaRhH3 exhibits more favorable hydrogen storage potential than BaRhH3. Our study significantly deepens the understanding of perovskite hydrides’ physical properties, and lays crucial theoretical groundwork and novel perspectives for designing high-performance hydrogen storage materials.

Density functional analysis of structural, mechanical, electronic, and hydrogen storage properties of thermodynamically stable lead-free hydrides [formula omitted](X = Cs, Fr): A perspective of clean energy and fuel

Computational study of the mechanical stability, hydrogen storage and optoelectronic properties of new perovskite hydrides CsXH3 (X = Ca, Sr and Ba)

DFT study of B substitution on the hydrogen storage properties of pt-modified conical cup-stacked carbon nanotube

Aluminum-hydrogen compounds have drawn considerable interest for applications in solid-state hydrogen storage. The structural, hydrogen storage, electronic, mechanical, phonon, and thermodynamic properties of XAl2H2 (X = Ca, Sr, Sc, Y) hydrides are investigated using density functional theory. These hydrides exhibit negative formation energies in the hexagonal phase, indicating their thermodynamic stability. The gravimetric hydrogen storage capacities of CaAl2H2, SrAl2H2, ScAl2H2, and YAl2H2 are calculated to be 1.41 wt%, 0.94 wt%, 1.34 wt%, and 0.93 wt%, respectively. Analysis of the electronic density of states reveals metallic characteristics. Furthermore, the calculated elastic constants satisfy the Born stability criteria, confirming their mechanical stability. Additionally, through phonon spectra analysis, dynamical stability is verified for CaAl2H2 and SrAl2H2 but not for ScAl2H2 and YAl2H2. Finally, we present temperature-dependent thermodynamic properties. This research reveals that XAl2H2 (X = Ca, Sr, Sc, Y) materials represent promising candidates for solid-state hydrogen storage, providing a theoretical foundation for further studies on XAl2H2 systems.

First principles investigation for the hydrogen storage properties of novel lithium-based XLiH3 (X=K, Rb) perovskite-type hydrides for advance hydrogen storage system

Pine sawdust derived ultra-high specific surface area activated carbon: Towards high-performance hydrogen storage and supercapacitors

Computational study to investigate effectiveness of titanium substitution in CaFeH3 perovskite-type hydride: An approach towards advanced hydrogen storage system

This study explores the structural, mechanical, hydrogen storage, optical and thermodynamic properties of the double perovskite hydride A2LiTiH6 (A = K, Ca) by means of density functional theory (DFT). With tolerance factors of 0.997 for K2LiTiH6 and 0.903 for Ca2LiTiH6, both compounds have a stable cubic Fm-3m symmetry. K2LiTiH6 and Ca2LiTiH6 have calculated formation energies of −1.182 eV and −1.037 eV, respectively, suggesting a favorable thermodynamic stability. K2LiTiH6 exhibits a gravimetric capacity of 4.38 wt% and a volumetric capacity of 19.12 g L−1, while Ca2LiTiH6 exhibits a gravimetric capacity of 4.29 wt% and a volumetric capacity of 23.41 g L−1. The desorption temperatures for K2LiTiH6 are 435.8 K and 380.4 K for Ca2LiTiH6, making both materials suitable for hydrogen release at moderately high temperatures. The mechanical analysis of both compounds showed that they are both mechanically stable, with moderate hardness (9.64–17.10 GPa) and brittleness (B/G ratios of 1.29 for K2LiTiH6 and 1.37 for Ca2LiTiH6). Electronic properties of both materials display metallic behavior, suggesting potential applications in optoelectronics. Furthermore, thermodynamic properties, such as Debye temperatures (447.2 K for K2LiTiH6 and 584.0 K for Ca2LiTiH6) and melting points (811.2 K for K2LiTiH6 and 1195.2 K for Ca2LiTiH6), indicate the robustness of these materials for practical hydrogen storage applications. In this comprehensive study, A2LiTiH6 (A = K, Ca) perovskite hydrides are identified as potentially viable candidates for hydrogen storage systems and energy harvesting technologies.

Effect of Cr on the hydrogen storage and electronic properties of BCC alloys: Experimental and first-principles study

Effects of La-addition to the structure, hydrogen storage, and electrochemical properties of C14 metal hydride alloys