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

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. observed that one unit cell graphyne can adsorb 6 Sc atoms, each atom up to 5 H$_2$ molecules with an average binding energy desorption temperature -0.36 eV/H$_2$ 464 K, respectively. The gravimetric weight percentage is 9.80 %, which considerably higher than Department Energy, United-States requirements 6.5 %. found total amount 1.9e charge transfers from 3d 4s orbitals C-2p performing Bader analysis. Hydrogen are bonded Kubas interactions. ab-initio simulations confirm structural integrity system at high temperatures. presence sufficient diffusion barriers for ensure avoidance metal-metal clustering in system.