Revealing trends in catalytic activity of adatoms for hydrogen adsorption on carbon: a case study of graphene and carbon nanotube

TL;DR

This study uses molecular dynamics simulations to analyze how different adatoms on graphene and carbon nanotubes affect hydrogen adsorption, highlighting the potential of certain elements for improved hydrogen storage at low temperatures.

Contribution

It provides a comparative analysis of various adatoms on graphene and CNTs, revealing their effects on hydrogen storage capabilities using advanced simulation methods.

Findings

Group II elements like calcium and strontium show high hydrogen uptake.

Light elements such as lithium and sodium enhance gravimetric hydrogen storage.

Hydrogen adsorption varies with adatom position and element type.

Abstract

The increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and a (8,0) carbon nanotube (CNT) decorated with adatoms of various elements. Using molecular dynamics (MD) simulations and the universal interatomic potential 'PreFerred Potential' (PFP) implemented in the Matlantis framework, we explore the hydrogen storage capabilities of these doped carbon structures at 77K. We analyze the adsorption efficiency based on the position of adatoms (top, bridge, and hollow sites) and find that the group II elements, such as calcium and strontium, exhibit significant hydrogen uptake. Additionally, light elements like lithium and sodium demonstrate enhanced gravimetric hydrogen storage due to their low atomic mass. Our findings provide insights into the potential of doped graphene and CNTs for efficient hydrogen storage applications.