16 January 2024 | Heriberto Cruz-Martínez, Brenda García-Hilerio, Fernando Montejo-Alvaro, Amado Gazga-Villalobos, Hugo Rojas-Chávez, Elvia P. Sánchez-Rodríguez
This review article explores the use of density functional theory (DFT) to enhance hydrogen storage properties in graphene-based materials. Various modifications to graphene, such as decoration, doping, and vacancy formation, are discussed to improve hydrogen storage efficiency. Single-atom and cluster decorations, as well as single-atom and co-doping, are highlighted for their potential in hydrogen storage. The article also examines the impact of different dopants and vacancies on hydrogen adsorption energies and gravimetric capacities. Theoretical studies show that many modified graphene structures meet or exceed the Department of Energy's (DOE) requirements for hydrogen storage. The review concludes with suggestions for future research directions, emphasizing the need for more detailed studies on cluster-doped and co-doped graphene, as well as the inclusion of dispersion corrections in DFT calculations.This review article explores the use of density functional theory (DFT) to enhance hydrogen storage properties in graphene-based materials. Various modifications to graphene, such as decoration, doping, and vacancy formation, are discussed to improve hydrogen storage efficiency. Single-atom and cluster decorations, as well as single-atom and co-doping, are highlighted for their potential in hydrogen storage. The article also examines the impact of different dopants and vacancies on hydrogen adsorption energies and gravimetric capacities. Theoretical studies show that many modified graphene structures meet or exceed the Department of Energy's (DOE) requirements for hydrogen storage. The review concludes with suggestions for future research directions, emphasizing the need for more detailed studies on cluster-doped and co-doped graphene, as well as the inclusion of dispersion corrections in DFT calculations.