Ti substitution in MgB2H8 reduces desorption enthalpy to ~36 kJ/mol H2 and H-migration barriers to ~0.38 eV while retaining ~10.4 wt% capacity and structural stability according to DFT calculations.
Ti-doped alkali metal aluminium hydrides as potential novel reversible h ydrogen storage materials
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Balancing Thermodynamics, Kinetics, and Reversibility in Ti-Doped MgB2H8: A First-Principles Assessment of a Practical Solid-State Hydrogen Storage Material
Ti substitution in MgB2H8 reduces desorption enthalpy to ~36 kJ/mol H2 and H-migration barriers to ~0.38 eV while retaining ~10.4 wt% capacity and structural stability according to DFT calculations.