Unraveling the potential of solid-state hydrogen storage materials: Insights from first principle calculations

Y Xu, Y Zhou, C Li, S Dong, H Liu, W Yang, Y Li… - Fuel, 2024 - Elsevier
Hydrogen is a promising clean energy carrier, but its widespread adoption relies on the
development of efficient and safe storage solutions. Solid-state materials have emerged as …

Reversible hydrogen storage in metal-decorated honeycomb borophene oxide

P Habibi, TJH Vlugt, P Dey… - ACS applied materials & …, 2021 - ACS Publications
Two-dimensional (2D) boron-based materials are receiving much attention as H2 storage
media due to the low atomic mass of boron and the stability of decorating alkali metals on …

Empowering hydrogen storage performance of B4C3 monolayer through decoration with lithium: A DFT study

R Rahimi, M Solimannejad - Surfaces and Interfaces, 2022 - Elsevier
This paper explores the merits of a recently proposed 2D material, the B 4 C 3 monolayer,
for hydrogen storage by adsorption. The monolayer is decorated by Li to enhance …

Hydrogen storage capacity and reversibility of Li-decorated B4CN3 monolayer revealed by first-principles calculations

M Jiang, J Xu, P Munroe, ZH Xie - International Journal of Hydrogen Energy, 2022 - Elsevier
This work explored the feasibility of Li decoration on the B 4 CN 3 monolayer for hydrogen
(H 2) storage performance using first-principles calculations. The results of density functional …

Lithium-decorated SiB monolayer for reversible hydrogen storage: High-capacity realization through strain engineering

M Jiang, J Xu, P Munroe, ZH Xie - Applied Surface Science, 2023 - Elsevier
The feasibility of using a Li-decorated SiB monolayer for hydrogen (H 2) storage was
evaluated via first-principles calculations. The results showed that a single Li atom anchored …

Li-decorated B2O as potential candidates for hydrogen storage: a DFT simulations study

F Gao, Y Wei, J Du, G Jiang - International Journal of Hydrogen Energy, 2021 - Elsevier
Abstract Two-dimensional (2D) B 2 O monolayer is considered as a potential hydrogen
storage material owing to its lower mass density and high surface-to-volume ratio. The …

Ab initio study of hydrogen storage on metal-decorated GeC monolayers

LG Arellano, F De Santiago, Á Miranda… - International Journal of …, 2021 - Elsevier
Bidimensional nanostructures have been proposed as hydrogen-storage systems owing to
their large surface-to-volume ratios. Germanium carbide monolayers (GeC-MLs) can offer …

Hydrogen storage in lithium, sodium and magnesium-decorated on tetragonal silicon carbide

MEL Kassaoui, M Houmad, M Lakhal… - international journal of …, 2021 - Elsevier
Motivated by the widespread application and fascinating properties of various silicon-carbon
nanomaterials, we have extensively investigated the properties of tetragonal silicon carbides …

High-Performance Hydrogen Storage Properties of Li-Decorated B2N2 Nanosheets: A Periodic Density Functional Theory Study

R Rahimi, M Solimannejad - Energy & Fuels, 2021 - ACS Publications
In the current investigation, the hydrogen storage capability of Li-decorated B2N2
nanosheets is evaluated via periodic first-principles studies. The results of the present study …

Li-decorated bilayer borophene as a potential hydrogen storage material: A DFT study

Z Liu, W Zhao, M Chai - International Journal of Hydrogen Energy, 2024 - Elsevier
Abstract Two-dimensional (2D) materials have recently attracted much attention in the field
of hydrogen storage, owing to their beneficial properties such as high surface-to-volume …