First-principles evaluation of LiCaF3-αHα as an effective material for solid-state hydrogen storage
Hydrogen energy has attracted a lot of interest as a renewable and sustainable energy
source, but there are a few technical impediments associated with its storage. Solid-state …
source, but there are a few technical impediments associated with its storage. Solid-state …
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 …
Structural, optoelectronic and thermodynamical insights into 2H-ZrO2: A DFT investigation
The monolayer transition metal dichalcogenides have appeared to be an intriguing area of
ongoing research in two-dimensional materials. In this study, we have investigated the …
ongoing research in two-dimensional materials. In this study, we have investigated the …
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 …
Controlled dynamic variation of interfacial electronic and optical properties of sodium-intercalated silicene/hBN heterostructure
Dynamical variation of the properties of materials in a controllable and reversible manner is
highly desirable for obtaining next-generation multifunctional materials. This work involves …
highly desirable for obtaining next-generation multifunctional materials. This work involves …
Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure
The study demonstrates layer-sliding-mediated controlled interfacial engineering to induce
multifunctionality into a van der Waals heterostructure (vdWHS), consisting of two …
multifunctionality into a van der Waals heterostructure (vdWHS), consisting of two …
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 …