High-entropy hydrides for fast and reversible hydrogen storage at room temperature: Binding-energy engineering via first-principles calculations and experiments

Despite high interest in compact and safe storage of hydrogen the solid-state hydride form, design alloys that can reversibly quickly store at room temperature under pressures close to atmospheric pressure is a long-lasting challenge. In this study, first-principles calculations are combined with experiments develop high-entropy (HEAs) for room-temperature storage. TixZr2-xCrMnFeNi (x = 0.4-1.6) Laves phase structure low binding energies -0.1 -0.15 eV designed synthesized. The HEAs form hydrides temperature, while (de)hydrogenation systematically reduces increasing zirconium fraction good agreement energy calculations. kinetics hydrogenation fast, occurs without any activation or catalytic treatment, performance remains stable least 1000 cycles, capacity higher than commercial LaNi5. current findings demonstrate combination theoretical promising pathway new