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 …
Superior hydrogen storage capacity of Vanadium decorated biphenylene (Bi+ V): a DFT study
Herein, the hydrogen storage competency of vanadium-decorated biphenylene (Bi+ V) has
been investigated using Density Functional Theory simulations. The metal atom interacts …
been investigated using Density Functional Theory simulations. The metal atom interacts …
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 …
High-efficiency hydrogen detection for Sc decorated biphenylene based gas sensors: Insights from DFT study
C Luo, T Chen, L Huang, L Xie, D Qin, X Xiao - International Journal of …, 2024 - Elsevier
Efficient and rapid detection of hydrogen during transport can effectively prevent gas leaks
and explosions. Inspired by the successful synthesis of biphenylene network (BPN) …
and explosions. Inspired by the successful synthesis of biphenylene network (BPN) …
Reversible hydrogen storage capacity of Li and Sc doped novel C8N8 cage: Insights from density functional theory
In this work, we designed and addressed the hydrogen storage capacities of Li and Sc
doped novel C8N8 cages using dispersion corrected density functional theory (DFT‐D3) …
doped novel C8N8 cages using dispersion corrected density functional theory (DFT‐D3) …
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 …
Engineering two-dimensional nodal semimetals in functionalized biphenylene by fluorine adatoms
We propose a band engineering scheme on the biphenylene network, a newly synthesized
carbon allotrope. We illustrate that the electronic structure of the biphenylene network can …
carbon allotrope. We illustrate that the electronic structure of the biphenylene network can …
Highly efficient hydrogen storage of a Sc decorated biphenylene monolayer near ambient temperature: ab initio simulations
The energy demands for the growing development of society need to be met with alternative
and green fuels like hydrogen energy for a lasting and sustainable future. One essential …
and green fuels like hydrogen energy for a lasting and sustainable future. One essential …
Li-decorated B-doped biphenylene network for reversible hydrogen storage
LJ Ma, Y Sun, J Jia, HS Wu - Fuel, 2024 - Elsevier
Hydrogen energy is the mainstream alternative to fossil fuels in the future. However, finding
safe and efficient hydrogen storage materials has become a key obstacle to achieving a …
safe and efficient hydrogen storage materials has become a key obstacle to achieving a …
Multifunctionality of vacancy-induced boron nitride monolayers for metal-ion battery and hydrogen-storage applications
Energy storage through metal-ion batteries (MIBs) and hydrogen (H 2) fuel presents
significant opportunities for advancing clean energy technologies. This study …
significant opportunities for advancing clean energy technologies. This study …