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Promising hydrogen storage materials transition metal-based ATi3H8 (A = Be, Ca, Sr, Ba) hydrides: A first-principles investigation
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DOI：10.1016/j.vacuum.2026.115577.png)
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Abstract
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The present study investigates a novel family of Titanium-based complex hydrides, ATi3H8 (A = Be, Ca, Sr, Ba), as promising candidates for solid-state hydrogen storage. We use DFT calculations with CASTEP and AIMD simulations to investigate their structural, electronic, mechanical, optical, thermodynamic, phonon dispersion, and hydrogen storage properties. All cubic compounds (Pm3‾m) exhibited negative formation energies, which confirm thermodynamic stability. Electronic structure analysis indicates metallic behavior under GGA-PBE but HSE06 calculations shows slight band gap on CaTi3H8 and SrTi3H8. Mechanical and phonon analyses demonstrate that the materials are dynamically and elastically stable. BaTi3H8 has the softest lattice, while BeTi3H8 has the highest stiffness. SrTi3H8 and BaTi3H8 have better thermal stability, according to AIMD simulations at 300 K, whereas BeTi3H8 shows significant atomic rearrangements. The corresponding volumetric capacities range from 95.946 to 167.819 g H2/L, with gravimetric hydrogen storage capacities of 5.02 wt% (Be), 4.21 wt% (Ca), 3.37 wt% (Sr), and 2.79 wt% (Ba). The hydrogen desorption temperatures in the range of (151–319) K for all compounds.
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