Li-doped Furan Derivatives as New Class of Hydrogen Storage Material - An In Silico Study

The transition to a sustainable energy future necessitates exploring viable hydrogen storage solutions.While hydrogen holds immense potential, current storage methods face challenges in density, safety, and infrastructure requirements.This study focuses on the hydrogen storage capabilities of metal-decorated aromatic heterocyclic systems, specifically Lithiated Furans.Using computational methods, we investigated the stability, reactivity, and hydrogen adsorption properties of Furan-1Li and Furan-2Li.Our findings indicate that these systems can effectively store hydrogen, meeting the targets set by the U.S. Department of Energy.Calculations of binding energies, gravimetric weight percentages, and Gibbs free energy changes support the feasibility and spontaneity of the hydrogen adsorption process.The Furan-1Li system showed moderate adsorption