Beryllium-dihydrogen complexes on nanostructures

TL;DR

This study uses density functional theory to investigate beryllium-dihydrogen complexes on nanostructures, highlighting their potential for near-room-temperature hydrogen storage.

Contribution

It demonstrates the formation and stability of Be-dihydrogen complexes on nanostructures, suggesting their suitability for hydrogen storage applications.

Findings

Binding energy of H2 molecules is ~0.3 - 0.8 eV/H2.

Be-dihydrogen complexes can form on various nanostructures.

Potential for hydrogen storage near room temperature.

Abstract

Using the pseudopotential density functional method, we find that a Be atom on a nanostructure with H2 molecules forms a Be-dihydrogen complex through the hybridization of the Be s or p orbits with the H2 sigma orbits and the binding energy of the H2 molecules is in the range of ~0.3 - 0.8 eV/H2. We also study Be-dihydrogen complexes on various nanostructures and demonstrate the feasibility of the application of the complexes to a hydrogen storage medium that operates near room temperature and ambient pressure.