Recent advances in magnesium hydride for solid-state hydrogen storage by mechanical treatment: A DFT study
In this paper, using density functional theory (DFT), we investigate the impact of mechanical
treatment in terms of uniaxial and biaxial strains on both hydrogenation states of magnesium …
treatment in terms of uniaxial and biaxial strains on both hydrogenation states of magnesium …
Chloride-based CVD growth of silicon carbide for electronic applications
Silicon carbide (SiC) is a fascinating material. In one way, it is very simple; there are only two
atoms building up the crystal—silicon and carbon, where each atom is sp3-hybridized and …
atoms building up the crystal—silicon and carbon, where each atom is sp3-hybridized and …
First-principles investigation for the hydrogen storage properties of AeSiH3 (Ae= Li, K, Na, Mg) perovskite-type hydrides
The present study investigates the physical properties of AeSiH 3 (Ae= Li, K, Na, Mg)
hydrides perovskites with their hydrogen storage capability. All the materials are thermally …
hydrides perovskites with their hydrogen storage capability. All the materials are thermally …
First-principles studies on the hydrogen storage properties of XMoH3 (X= Na, K, Rb, Cs) perovskite hydrides
Y Qin, R Song, S Chen, Y Chen, J Hou, N Xu… - International Journal of …, 2024 - Elsevier
In this work, we use first-principles to calculate the structural, mechanical, electronic,
dynamic, thermodynamic, optical and hydrogen storage properties of XMoH 3 (X= Na, K, Rb …
dynamic, thermodynamic, optical and hydrogen storage properties of XMoH 3 (X= Na, K, Rb …
Mn-based hydride perovskites XMnH3 (X= K, Li): A DFT study for physical properties, and hydrogen storage capability
The present study utilizes First-principles calculations to investigate the physical properties
of Mn-based perovskite-type hydrides XMnH 3 (X= K, Li) including electronic, magnetic, and …
of Mn-based perovskite-type hydrides XMnH 3 (X= K, Li) including electronic, magnetic, and …
On the hydrogen storage performance of metal-decorated beryllium polynitrides: Ab-initio investigations
Abstract Recently, two-dimensional materials (2D) have received a lot of attention as
potential H 2-storage applications. In this way, the recent successful synthesis of beryllium …
potential H 2-storage applications. In this way, the recent successful synthesis of beryllium …
Extensive screening of novel BaXH3 (X= V, Cr, Co, Ni, Cu, and Zn) perovskites for physical properties and hydrogen storage application: A DFT study
MM Parvaiz, A Khalil, HI Elsaeedy, MB Tahir… - International Journal of …, 2024 - Elsevier
A successful transition to a sustainable economy depends on effective hydrogen storage. To
achieve this, we investigate novel inorganic transition metal-based BaXH 3 (X= V, Cr, Co, Ni …
achieve this, we investigate novel inorganic transition metal-based BaXH 3 (X= V, Cr, Co, Ni …
Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study
The main objective of this work is to improve the kinetic properties and desorption
temperature of MgFeH 3 by applying different pressures with the help of the WIEN2k code …
temperature of MgFeH 3 by applying different pressures with the help of the WIEN2k code …
Investigation of structural, electronic and lattice dynamical properties of XNiH3 (X= Li, Na and K) perovskite type hydrides and their hydrogen storage applications
Abstract XNiH 3 (X= Li, Na, and K) perovskite type hydrides have been studied by using
Density Functional Theory (DFT) and these materials are found to be stable and …
Density Functional Theory (DFT) and these materials are found to be stable and …
Engineering the hydrogen storage properties of the perovskite hydride ZrNiH3 by uniaxial/biaxial strain
In the present work, the bonding length, electronic structure, stability, and dehydrogenation
properties of the Perovskite-type ZrNiH 3 hydride, under different uniaxial/biaxial strains are …
properties of the Perovskite-type ZrNiH 3 hydride, under different uniaxial/biaxial strains are …