Exploring promising KAH3 (A= Ca, Sr and Ba) hydrides for solid-state hydrogen storage and thermoelectric applications
The implementation of hydrogen energy as a renewable and ecologically friendly energy
carrier has generated significant interest, however, efficient storage remains a formidable …
carrier has generated significant interest, however, efficient storage remains a formidable …
A precise prediction of structure stability and hydrogen storage capability of KCdH3 perovskite hydride using density functional theory calculations
Perovskite hydrides materials are acknowledged for hydrogen storage due to their high
capacity, reversibility, thermodynamic stability, tunable nature, and potential low-cost …
capacity, reversibility, thermodynamic stability, tunable nature, and potential low-cost …
X2CoH5 (X= ca, Sr) for hydrogen storage: first-principles computations
The structural, electronic, elastic, optical, phonon, and thermo-physical properties of the
tetragonal X 2 CoH 5 (X= Ca, Sr) hydrogen storage compounds were thoroughly examined …
tetragonal X 2 CoH 5 (X= Ca, Sr) hydrogen storage compounds were thoroughly examined …
First principles investigations of Lithium based hydrides LiXH 3 (X= Al, Ga, In) for hydrogen storage applications
The investigation of hydrogen storage properties of hydride perovskites have been emerged
as great research domain in recent times. The current study focuses on the first principles …
as great research domain in recent times. The current study focuses on the first principles …
Physical properties and defect processes of Zr3AC2 (A= Al and Si) MAX phases: Implication for radiation tolerance
Various MAX materials exhibit highly disparate ability to tolerate radiation damage when
subjected to ion irradiation and fast neutrons. In this context, we employed the first …
subjected to ion irradiation and fast neutrons. In this context, we employed the first …
Enhancement of hydrogen storage characteristics of Na2CaH4 hydrides by introducing the Mg and Be dopant: A first-principles study
This work utilizes the DFT calculations to investigate the physical properties and hydrogen
storage capabilities of pristine and Mg/Be (Na 2 Ca 0.5 (Mg/Be) 0.5 H 4) doped Na 2 CaH 4 …
storage capabilities of pristine and Mg/Be (Na 2 Ca 0.5 (Mg/Be) 0.5 H 4) doped Na 2 CaH 4 …
First-principles prediction of antimony based XSbF3 (X= Be, Mg, Ca and Sr) fluoroperovskites: An insight into structural, optoelectronic and thermal properties
First-principles computations have been carried out to explore the structural, optoelectronic
and thermodynamic characteristics of antimony-based fluoroperovskites XSbF 3 (X= Be, Mg …
and thermodynamic characteristics of antimony-based fluoroperovskites XSbF 3 (X= Be, Mg …
[HTML][HTML] Enhanced physical hydrogen storage in g-C10N3 monolayer with lithium decoration: A first-principles study
C Chen, J Xiang, L Ye, J Tao, X Chen, P Gao… - International Journal of …, 2024 - Elsevier
The pure monolayer has low hydrogen gravimetric storage capacity due to the fact that their
van der Waals interactions are not strong enough. In this study, we proposed a novel …
van der Waals interactions are not strong enough. In this study, we proposed a novel …
First-principles prediction of hydrogen storage capabilities in Pd-based alkali metal hydride X2PdH4 (X= Na, K, Rb, and Cs)
L Yang, Y Cao, Z Xu, N Qu - International Journal of Hydrogen Energy, 2025 - Elsevier
As an emerging hydrogen storage material, metal hydride provides a safe storage solution
for future large-scale application of hydrogen energy due to its excellent reliability and …
for future large-scale application of hydrogen energy due to its excellent reliability and …
Computational evaluation of novel XCuH3 (X= Li, Na and K) perovskite-type hydrides for hydrogen storage applications using LDA and GGA approach
Hydrogen energy has attracted a lot of interest from researchers as a sustainable and
renewable energy source, but there are some technical challenges related to its storage …
renewable energy source, but there are some technical challenges related to its storage …