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.
@article{arxiv.2506.00604,
title = {Potassium Decoration on Graphenyldiene Monolayer for Advanced Reversible Hydrogen Storage},
author = {Jose A. S. Laranjeira and Nicolas F. Martins and Kleuton A. L. Lima and Bill. D. Aparicio-Huacarpuma and Luiz A. Ribeiro Junior and Xihao Chen and Douglas S. Galvao and Julio R. Sambrano},
journal= {arXiv preprint arXiv:2506.00604},
year = {2025}
}