The repercussions of the burning of fossil fuels on the global air quality index need to be
countered with implementable green alternatives such as the hydrogen economy. High …

Hydrogen, globally recognized as the most efficient and clean energy carrier, holds the
potential to transform future energy systems through its use as a fuel and chemical resource …

We have performed DFT simulations to quest for an optimal material for onboard hydrogen
(H 2) storage applications. Using first-principles calculations, we established that the …

The potential H 2 adsorption/storage performance of the ZnO monolayer decorated with
alkaline or alkaline earth metal atoms was studied using first-principle density functional …

For an envisioned hydrogen (H 2) economy, the design of new multifunctional two-
dimensional (2D) materials have been a subject of intense research for the last several …

The recent experimental synthesis of the two-dimensional (2D) boron-graphdiyne (BGDY)
nanosheet has motivated us to investigate its structural, electronic, and energy storage …

Albeit a very recent development, Mxenes have offered numerous potential avenues for
researchers from physics, chemistry and materials science. Here in, we have explored S …

Catalysts play a critical role in improving the hydrogen storage kinetics in Mg/MgH 2 system.
Exploring highly efficient catalysts and catalyst design principles are hot topics but …

Solid-state systems serve as a candidate for clean energy applications driven by current
technological demands. In this effort, density functional theory (DFT) has become a valuable …

In this work, we have performed density functional theory-based calculations to study the
adsorption of H 2 molecules on germanene decorated with alkali atoms (AM) and transition …