An accurate prediction of electronic structure, mechanical stability and optical response of BaCuF3 fluoroperovskite for solar cell application
This study utilizes the first-principles modelling approach based on the density functional
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
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 …
Layer-sliding-mediated controllable synthetic strategy for the preparation of multifunctional materials
Strategies capable of inducing multifunctionality in materials in a controllable manner are
highly desirable. In this work, we have brought multifunctionality to a two-dimensional (2D) …
highly desirable. In this work, we have brought multifunctionality to a two-dimensional (2D) …
First-principles screening of structural, electronic, optical and elastic properties of Cu-based hydrides-perovskites XCuH3 (X= Ca and Sr) for hydrogen storage …
B Ahmed, MB Tahir, A Ali, M Sagir - International Journal of Hydrogen …, 2024 - Elsevier
In the present study, density functional theory is used to conduct an in-depth investigation of
the physicochemical features of the perovskite XCuH 3 (X= Ca and Sr). The CaCuH 3 and …
the physicochemical features of the perovskite XCuH 3 (X= Ca and Sr). The CaCuH 3 and …
Above-ground hydrogen storage: A state-of-the-art review
Hydrogen is increasingly recognized as a clean energy alternative, offering effective storage
solutions for widespread adoption. Advancements in storage, electrolysis, and fuel cell …
solutions for widespread adoption. Advancements in storage, electrolysis, and fuel cell …
Achieving controllable multifunctionality through layer sliding
Dynamical variation of physical properties in a controllable fashion provides exciting
possibilities to obtain multifunctional materials. In this work, layer-sliding is employed to …
possibilities to obtain multifunctional materials. In this work, layer-sliding is employed to …
CO Adsorption on two-dimensional 2H-ZrO2 and its effect on the interfacial electronic properties: implications for sensing
Environmental pollution is commonly caused by direct and indirect greenhouse gasses and
various traces of toxic gasses. CO is a tasteless, colourless and highly hazardous …
various traces of toxic gasses. CO is a tasteless, colourless and highly hazardous …
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 …
Essential parts of hydrogen economy: Hydrogen production, storage, transportation and application
Promoting renewable energy sources and effective storage, conversion, and transportation
technologies to address non-renewable energy supply and environmental issues is a need …
technologies to address non-renewable energy supply and environmental issues is a need …
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 …