Berlin 2024 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 16: Poster Ia
MM 16.15: Poster
Monday, March 18, 2024, 18:30–20:30, Poster E
Experimental and computational study of the effects of metal-based additives on the dehydrogenation process of the 2NaBH4 + MgH2 system — •Yuanyuan Shang1, Archa Santhosh1, Ou Jin2, Fahim Karimi1, Thi Thu Le1, Dorothée Vinga Szabó2, Stefan Wagner2, Christian Kübel2, Paul Jerabek1, Astrid Pundt2, and Claudio Pistidda1 — 1Department of Materials Design, Institute of Hydrogen Technology, Helmholtz-Zentrum hereon GmbH, 21502, Geesthacht, Germany — 2Institute for Applied Materials, Karlsruhe Institute of Technology, 76131, Karlsruhe, Germany
We report a systematic investigation of the effect that selected metal-based additives have on the dehydrogenation properties of the reactive hydride composite (RHC) model system 2NaBH4+MgH2. Compared to the pristine system, the material doped with 3TiCl3*AlCl3 exhibits superior dehydrogenation kinetics. The addition of 3TiCl3*AlCl3 alters the controlling mechanism of the second dehydrogenation step making it change from a two-dimensional interface-controlled process to a two-dimensional nucleation and growth controlled process. Nanostructured metal-based phases, such as TiB2/AlB2 particles, appear to act as heterogeneous nucleation sites for MgB2. For this reason, the properties of the TiB2/MgB2 interface were investigated by first-principles calculations utilizing density functional theory (DFT).
Keywords: Hydrogen storage; Borohydrides; First-principles calculations; Interfacial properties