First-principles investigation for the hydrogen storage properties of XTiH3 (X= K, Rb, Cs) perovskite type hydrides

N Xu, Y Chen, S Chen, S Li, W Zhang - International Journal of Hydrogen …, 2024 - Elsevier
The perovskite-type hydride compounds are potential candidate materials in the field of
hydrogen storage. This paper presents a systematical study of XTiH 3 (X= K, Rb, Cs) using …

Exploring the structural, hydrogen storage capacity, electronic and optical properties of H-rich AlHx (x= 4, 5 and 6) hydrogen storage materials: a first-principles study

Y Pan, Z Yang, H Zhang - International Journal of Hydrogen Energy, 2024 - Elsevier
Although Al–H hydrides are promising hydrogen storage materials due to the high hydrogen
storage capacity and low density, the structural stability, electronic and optical properties of …

Exploring the structural, physical properties and hydrogen storage properties of LiBHx (x= 1 and 4) lithium borohydrides

Y Pan - Ceramics International, 2024 - Elsevier
To explore the correlation between the hydrogen concentration and electronic properties of
the lithium borohydrides (LiBH x), we apply the first-principles method to study the influence …

Investigation of KMnH3 and KFeH3 perovskite hydrides via ab-initio for hydrogen storage

H Benaali, S Bahhar, A Tahiri, Y Didi, H Fatihi… - Inorganic Chemistry …, 2024 - Elsevier
Materials of the perovskite type could be a good option for applications involving the storage
of hydrogen. In this work, the structural, electrical, mechanical, hydrogen storage, and …

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

R Song, N Xu, Y Chen, S Chen, J Zhang, S Li… - Ceramics …, 2024 - Elsevier
Using first principles calculations, the hydrogen storage, mechanical, dynamic,
thermodynamic, electronic and optical properties of YCrH 3 (Y= Ca, Sr, Ba) materials are …

Structural, hydrogen storage capacity, electronic and optical properties of Li-NH hydrogen storage materials from first-principles investigation

Y Pan, F Yang - Journal of Energy Storage, 2024 - Elsevier
Although Li-NH systems are promising hydrogen storage materials, the structural feature,
phonon dynamical, electronic and optical properties of Li-NH systems are unclear. To solve …

[HTML][HTML] First-principles investigations for the hydrogen storage properties of XVH3 (X= Na, K, Rb, Cs) perovskite type hydrides

N Xu, Y Chen, S Chen, W Zhang, S Li, R Song… - Journal of Materials …, 2023 - Elsevier
The structural, mechanical, electronic, kinetic, thermodynamic, optical and hydrogen storage
properties of new perovskite hydrides XVH 3 (X= Na, K, Rb, Cs) were investigated using …

Chemical effect of alkaline-earth metals (Be, Mg, Ca) substitution of BFe2XH hydride perovskites for applications as hydrogen storage materials: A DFT perspective

FA Nelson, A Basem, DJ Jasim, TE Gber… - International Journal of …, 2024 - Elsevier
This study investigated the effect of alkaline-earth metals (X= Be, Mg, Ca) substitution of BFe
2 XH perovskite materials and the potential applications for hydrogen storage utilizing …

First-principles to explore the hydrogen storage properties of XPtH3 (X= Li, Na, K, Rb) perovskite type hydrides

R Song, Y Chen, S Chen, N Xu, W Zhang - International Journal of …, 2024 - Elsevier
Based on the first-principles, the hydrogen storage, mechanical, electronic, optical,
thermodynamic and kinetic properties of XPtH 3 (X= Li, Na, K, Rb) perovskites are …

The influence of pressure on the structural stability, mechanical, electronic and optical properties of TiH4 and VH4 tetrahydrides: a first-principles study

Y Pan, F Yang - Ceramics International, 2024 - Elsevier
To study the high pressure behavior of metal tetrahydrides, here, we apply the first-principles
method to study the influence of pressure on the structural stability, mechanical, electronic …