Al doped graphene: A promising material for hydrogen storage at room temperature

TL;DR

This paper theoretically demonstrates that aluminum-doped graphene can store hydrogen efficiently at room temperature, achieving near-target storage capacity with suitable adsorption energy, making it promising for practical applications.

Contribution

It introduces a novel Al-doped graphene material with predicted high hydrogen storage capacity at ambient conditions using density functional theory.

Findings

Hydrogen storage capacity of 5.13 wt% at 300 K and 0.1 GPa.

Adsorption energy of -0.260 eV/H2 within optimal range.

Electronic structure changes facilitate hydrogen storage enhancement.

Abstract

A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with adsorption energy Eb = -0.260 eV/H2. This is close to the target of 6 wt% and satisfies the requirement of immobilization hydrogen with Eb of -0.2 ~ -0.4 eV/H2 at ambient temperature and modest pressure for commercial applications specified by U.S. Department of Energy. It is believed that the doped Al varies the electronic structures of both C and H2. The bands of H2 overlapping with those of Al and C synchronously are the underlying mechanism of hydrogen storage capacity enhancement.