Hydrogen storage performance of the TPO–graphene system: first-principles calculations

molecules, which induces intermolecular van der Waals interactions, with an average adsorption energy of about -0.120 eV. Molecular dynamics (MD) simulations further confirmed that at 300 K, the 2Li@TPOG and 2Na@TPOG systems retained hydrogen storage capacities of 8.3 wt% and 8.9 wt%, respectively, significantly exceeding the U.S. Department of Energy (DOE) target and demonstrating their promise as room-temperature hydrogen storage materials.