High-capacity reversible hydrogen storage in scandium decorated holey graphyne: Theoretical perspectives

Abstract

We have investigated the hydrogen storage capabilities of scandium decorated holey graphyne, a recently synthesized carbon allotrope, by applying density functional theory and molecular dynamics simulations. We have observed that one unit cell of holey graphyne can adsorb 6 Sc atoms, and each Sc atom can adsorb up to 5 H${}_2$ molecules with an average binding energy and average desorption temperature of -0.36 eV/H${}_2$ and 464 K, respectively. The gravimetric weight percentage of hydrogen is 9.80 %, which is considerably higher than the Department of Energy, United-States requirements of 6.5 %. We have found that a total amount of 1.9e charge transfers from the 3d and 4s orbitals of Sc atom to the C-2p orbitals of holey graphyne by performing the Bader charge analysis. Hydrogen molecules are bonded with the scandium atom by Kubas interactions. The ab-initio molecular dynamics simulations confirm the structural integrity of scandium decorated holey graphyne system at the high desorption temperatures. The presence of sufficient diffusion energy barriers for the Sc atom ensure the avoidance of metal-metal clustering in the system.

Main paper 44 pages, 14 figures; Supporting Information 3 pages, 2 figures (Total 47 pages and 16 figures)

References in corpus (7)

• Titanium-decorated carbon nanotubes: a potential high-capacity hydrogen storage medium
• Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations
• Molecular and dissociative absorption of multiple hydrogens on transition metal decorated C60
• Exploring yttrium doped C${}_{24}$ fullerene as a high-capacity reversible hydrogen storage material: DFT investigations
• Scandium decorated C${}_{24}$ fullerene as high capacity reversible hydrogen storage material: Insights from density functional theory simulations
• First Principles Investigation of Hydrogen Physical Adsorption on Graphynes' layers
• Direct Band Gap Semiconducting Holey Graphyne: Structure, Synthesis and Potential Applications

Cited by in corpus (6)

• Ultrahigh reversible hydrogen storage in K and Ca decorated 4-6-8 biphenylene sheet
• Potential reversible hydrogen storage in Li-decorated carbon allotrope PAI-Graphene: A first-principles study
• Vacancy-Induced Boron Nitride Monolayers as Multifunctional Materials for Metal Ion Batteries and Hydrogen Storage Applications
• Influence of compressive strain on the hydrogen storage capabilities of graphene: A density functional theory study
• Remarkable enhancement in catechol sensing by the decoration of selective transition metals in biphenylene sheet: A systematic first-principles study
• Prediction of a Novel 2D Porous Boron Nitride Material with Excellent Electronic, Optical and Catalytic Properties