The high desorption temperature and slow kinetics still restrict the applications of LiAlH4 in hydrogen storage. To solve the above problems, NiTiO3@h-BN and CoTiO3@h-BN prepared for the first time are introduced into LiAlH4 by ball milling. LiAlH4 doped with 7 wt% NiTiO3@h-BN, selected as an optimal doping sample, starts to release hydrogen at 68.1 °C, and the total amount of hydrogen released is 7.11 wt% below 300 °C. The activation energies (Ea) of the two-step hydrogen release reactions are 55.93 and 59.25 kJ∙mol−1, which are 45.8% and 69.0% lower than those of as-received LiAlH4, respectively. Under 30 bar hydrogen pressure and 300 °C constant temperature, LiAlH4 doped with 7 wt% NiTiO3@h-BN after dehydrogenation can absorb ≈1.05 wt% hydrogen. Based on density functional theory calculations, AlNi3 and NiTi, in situ formed nanoparticles during ball milling, can decrease the desorption energy barrier of AlH bonding in LiAlH4 and accelerate the breakdown of AlH bonding due to the interfacial charge transfer and the dehybridization. Furthermore, NiTi can enhance the adsorption and splitting of H2, promoting the activation of H2 molecules during the rehydrogenation process.

Enhanced Hydrogen Storage Properties of LiAlH4 by Excellent Catalytic Activity of XTiO3@h‐BN (X = Co, Ni)

Rosei, Federico;
2022-01-01

Abstract

The high desorption temperature and slow kinetics still restrict the applications of LiAlH4 in hydrogen storage. To solve the above problems, NiTiO3@h-BN and CoTiO3@h-BN prepared for the first time are introduced into LiAlH4 by ball milling. LiAlH4 doped with 7 wt% NiTiO3@h-BN, selected as an optimal doping sample, starts to release hydrogen at 68.1 °C, and the total amount of hydrogen released is 7.11 wt% below 300 °C. The activation energies (Ea) of the two-step hydrogen release reactions are 55.93 and 59.25 kJ∙mol−1, which are 45.8% and 69.0% lower than those of as-received LiAlH4, respectively. Under 30 bar hydrogen pressure and 300 °C constant temperature, LiAlH4 doped with 7 wt% NiTiO3@h-BN after dehydrogenation can absorb ≈1.05 wt% hydrogen. Based on density functional theory calculations, AlNi3 and NiTi, in situ formed nanoparticles during ball milling, can decrease the desorption energy barrier of AlH bonding in LiAlH4 and accelerate the breakdown of AlH bonding due to the interfacial charge transfer and the dehybridization. Furthermore, NiTi can enhance the adsorption and splitting of H2, promoting the activation of H2 molecules during the rehydrogenation process.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11368/3086925
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