José A. Laranjeira · Nicolas F. Martins · Kleuton A. L. Lima · Luiz A. Ribeiro Júnior · Marcelo L. Pereira Júnior · Julio R. Sambrano · Xihao Chen
Alkali metal decorated 2D materials represent a promising approach for reversible hydrogen storage, a critical component in the transition to clean energy sources. This study investigates PHE-graphene, comprising 5-, 6- and 9-membered carbon rings, as sodium (Na)-decorated substrate for hydrogen storage applications. The structural, mechanical, and electronic properties of PHE-graphene were analyzed using density functional theory calculations. The lattice decoration with Na was found to promote ideal physical adsorption of H2 molecules, with adsorption energies ranging from −0.33 to −0.23 eV, achieving a gravimetric hydrogen storage capacity of up to 8.79 wt%, exceeding the U.S. Department of Energy (DOE) target. Ab initio molecular dynamics simulations confirmed the thermal stability of the system, while desorption temperature calculations highlighted favorable conditions for reversible H2 storage. These findings position Na-decorated PHE-graphene as a promising and efficient solution for sustainable hydrogen systems.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2025 · Fator de impacto 9,2.
DOI 10.1016/j.ijhydene.2025.151442