2025/05/31 by José A.S. Laranjeira, Nicolas F. Martins, Laranjeira, Jose A. S. +13 · 1 citation
Engineering · Materials Science · #FOS: Physical sciences #Fuel Cells and Related Materials #Hydrogen Storage and Materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2506.00604
openalex publication_date 2025/05/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Potassium-decorated graphenyldiene (K@GPD) is investigated as a promising two-dimensional material for reversible hydrogen storage using first-principles density functional theory calculations. Potassium atoms bind strongly to the GPD monolayer, and ab initio molecular dynamics (AIMD) simulations confirm the thermal stability of the functionalized system at 300 K. Hydrogen adsorption energies range from -0.11 to -0.14 eV per H2, denoting reversible storage. At full coverage (18 H2 molecules), the system reaches a storage capacity of 8.82 wt%, exceeding the U.S. DOE target. AIMD simulations reveal spontaneous H2 desorption at ambient temperature, demonstrating excellent reversibility.