[HTML][HTML] 2D materials for enabling hydrogen as an energy vector
Hydrogen holds promise for slashing emissions in energy and transportation due to its high
energy density and clean combustion. The transition to hydrogen fuel encompasses various …
energy density and clean combustion. The transition to hydrogen fuel encompasses various …
A novel lithium decorated N-doped 4, 6, 8-biphenylene for reversible hydrogen storage: Insights from density functional theory
X Zhang, F Chen, B Jia, Z Guo, J Hao, S Gao… - International Journal of …, 2023 - Elsevier
Abstract Two-dimensional (2D) carbon-based (C-based) and carbon-nitrogen (C–N)
materials have great potential in the energy harvest and storage fields. We investigate a …
materials have great potential in the energy harvest and storage fields. We investigate a …
Ti-decorated nitrogen-rich BeN4 monolayer for reversible hydrogen storage: DFT investigations
The metal-decorated two-dimensional materials have the potential to be considered as
onboard hydrogen storage materials, as they have a high surface area and fast kinetics …
onboard hydrogen storage materials, as they have a high surface area and fast kinetics …
High-capacity hydrogen storage in zirconium decorated psi-graphene: acumen from density functional theory and molecular dynamics simulations
We have explored the hydrogen storage capacity of zirconium doped psi-graphene
employing Density Functional Theory. The Zr atom binds strongly on psi-graphene with a …
employing Density Functional Theory. The Zr atom binds strongly on psi-graphene with a …
Novel permeable material “yttrium decorated zeolite templated carbon” for hydrogen storage: Perspectives from density functional theory
The hydrogen storage capacity of a novel permeable material viz Yttrium (Y) decorated
zeolite templated carbon (ZTC) has been investigated using ab-initio DFT based …
zeolite templated carbon (ZTC) has been investigated using ab-initio DFT based …
A quest to high-capacity hydrogen storage in zirconium decorated pentagraphene: DFT perspectives
The main crisis that impedes the way to successful hydrogen generation for energy
purposes is the paucity of efficient hydrogen storage materials. Using First Principles …
purposes is the paucity of efficient hydrogen storage materials. Using First Principles …
Light-metal functionalized boron monoxide monolayers as efficient hydrogen storage material: Insights from DFT simulations
Exceptionally high energy density by mass, natural abundance, widespread applications,
and environmental friendliness make hydrogen (H 2) a front-runner among clean energy …
and environmental friendliness make hydrogen (H 2) a front-runner among clean energy …
Nitrogen-doped or boron-doped twin T-graphene as advanced and reversible hydrogen storage media
F Chen, X Zhang, X Guan, S Gao, J Hao, L Li… - Applied Surface …, 2023 - Elsevier
Abstract Two-dimensional (2D) carbon-based (C-based) materials can be regarded as
potential hydrogen storage media because of their splendid chemical stability and high …
potential hydrogen storage media because of their splendid chemical stability and high …
Interplay between van der Waals, Kubas, and chemisorption process when hydrogen molecules are adsorbed on pristine and Sc-functionalized BeN4
V Mahamiya, J Dewangan, B Chakraborty - International Journal of …, 2024 - Elsevier
Inspired by the recent successful synthesis of the Dirac material BeN 4, the interaction of
dihydrogen with pristine and Sc-functionalized BeN 4 is investigated using dispersion …
dihydrogen with pristine and Sc-functionalized BeN 4 is investigated using dispersion …
Computational Design for Enhanced Hydrogen Storage on the Newly Synthesized 2D Polyaramid via Titanium and Zirconium Decoration
2D polyaramid (2DPA) is a porous and polymeric material that has been synthesized
recently. Titanium and zirconium decoration over 2DPA increases their affinity for hydrogen …
recently. Titanium and zirconium decoration over 2DPA increases their affinity for hydrogen …