Two‐dimensional materials have led to a leap forward in materials science research,
especially in the fields of energy conversion and storage. Borophene and its spherical …

Fossil fuels, which are extremely harmful to the environment and not renewable,
predominantly serve the majority of the world's energy needs. Currently, hydrogen is …

This article addresses the reversible hydrogen storage capacities of lithium (Li) decorated
and silicon (Si) substituted C 20 fullerene using density functional theory. The stabilities of …

We have studied the feasibility of activated carbyne as a good hydrogen storage material.
Density functional theory (DFT) simulations through van der Waals interactions have been …

We computationally investigate the hydrogen storage properties of carbyne C 10-ring
structure on either D nh or D (n/2) h symmetry decorated with calcium (Ca) atoms adsorbed …

This work reports DFT calculations for the assessment of metallic decoration of boron
substitution Zeolite Templated Carbon vacancy for hydrogen adsorption. The boron …

Hydrogen storage properties of Li functionalized B 2 S honeycomb monolayers are studied
using density functional theory calculations. The binding of H 2 molecules to the clean B 2 S …

In this paper, Carbon atomic chains-terminated C20 (C20-4C5) and boron-nitrogen atomic
chains-terminated C20 (C20-4B3N2) are designed theoretically. Ti-decorated C20-4C5 and …

We use the first principles methods based on density functional theory to study the hydrogen
storage capacity of Na-decorated two dimensional (2D) boron monolayer (BM). The result …

Using hydrogen as an energy carrier requires new technological solutions for its onboard
storage. The exploration of two-dimensional (2D) materials for hydrogen storage …