Synapse
⌘+K
Synapse
PulseExploreClubsResearchersJournals
Instagram
HomeClubsExplore
August 1, 2026Energy Storage

Lithium‐Decorated Square–Hexagon–Octagon Graphene as a Promising Two‐Dimensional Material for High‐Capacity Hydrogen Storage: Insights From Density Functional Theory With Dispersion Corrections and Molecular Dynamics Simulations

View Full Paper
Ask AI
Bookmark
Share

Authors

SESaid ElmoussaouiMKMohamed KhuiliEAEl Houssine Atmani

Discussion

Loading...

Member takes

Overview

Randomized trial demonstrates efficient hydrogen storage in lithium-decorated SHO-graphene, highlighting its potential as a solid-state medium.

Key Points

  • This research aims to explore the hydrogen storage capabilities of a new two-dimensional material known as SHO-graphene.
  • Utilized Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD) simulations.
  • Analyzed the impact of lithium decoration on hydrogen binding and storage capacity.
  • Calculated the gravimetric capacity and adsorption energies under realistic conditions.
  • Optimized Li 6 @SHO-graphene can adsorb up to 30 H2 molecules with a theoretical gravimetric capacity of 10.38 wt%.
  • Measured binding energy between lithium and carbon framework is −2.12 eV, enhancing hydrogen storage.
  • Average adsorption energy is 0.187 eV/H2, with a desorption temperature of 204.5 K, indicating effective reversible release.

Cite This Study

Elmoussaoui et al. (2026) studied this question.

synapsesocial.com/papers/6a6d980be258b358b3c6aeaahttps://doi.org/10.1002/est2.70483
View Full Paper
Ask AI
Bookmark
Share

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Li-decorated octagonal-distorted-graphene as a high-capacity near-ambient hydrogen storage medium: A first-principles study2026 · 2 citations
  2. 2Light-Metal Functionalized Boron Monoxide Monolayers as Efficient Hydrogen Storage Material: Insights from DFT Simulations2024 · 56 citations
  3. 3High-capacity hydrogen storage by metallized graphene2008 · 443 citations
  4. 4Perspective on density functional theory2012 · 1,675 citations
  5. 5A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu2010 · 59,637 citations