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 …
Study of alkaline metals hydrides RbXH3 (X= Mg/Ca/Sr/Ba) for green energy and hydrogen storage applications
The potential of hydrogen as an energy source has positioned hydrogen storage as a
prominent research domain in the current era. Innovative perovskite compounds have …
prominent research domain in the current era. Innovative perovskite compounds have …
Effective hydrogen storage in Na2 (Be/Mg) H4 hydrides: Perspective from density functional theory
The utilization of hydrogen energy has garnered significant attention as a viable and
environmentally friendly energy alternative. However, there exist some technological …
environmentally friendly energy alternative. However, there exist some technological …
A computational investigation of lithium‐based metal hydrides for advanced solid‐state hydrogen storage
Hydrogen storage is a crucial step in commercializing hydrogen‐based energy production.
Solid‐state hydrogen storage has gained much attention from researchers and needs …
Solid‐state hydrogen storage has gained much attention from researchers and needs …
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 …
Structural, Optoelectronic and Thermodynamical Properties of 1T Phase of Transition Metal Oxides TMO2 (TM = Zr and Hf): A first-principles Study
Monolayer transition metal oxides have emerged as an exciting area of study of two-
dimensional materials. It is crucial to comprehend the structural stability and physical …
dimensional materials. It is crucial to comprehend the structural stability and physical …
First-principles screening of XSbF3 (X= Ba and Ra) fluoroperovskites: an insight into structural, optoelectronic and thermal properties
This work presents a computational study of the physical properties such as structural,
electronic, optical and thermal properties of XSbF 3 (X= Ba and Ra) fluoroperovskites. The …
electronic, optical and thermal properties of XSbF 3 (X= Ba and Ra) fluoroperovskites. The …
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 …