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SYMS: Symposium Modern developments in multiphysics materials simulations

SYMS 3: Modern developments in multiphysics materials simulations III

SYMS 3.8: Talk

Friday, February 29, 2008, 12:00–12:15, A 053

Boron-chain alloys to carry hydrogen? — •Aleksey Kolmogorov, Ralf Drautz, and David Pettifor — Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom

We use ab initio calculations to explore the hydrogen storage potential of boron-chain Li-B alloys. Analysis of the available experimental data on the boron-chain Li_xB_1−x compound (x ≈ 0.53) and a high-throughput search for its most stable hydrogenated derivatives have allowed us to identify two possible LiBH (5.4 wt. % H) and LiBH₂ (10.2 wt. % H) phases. We suggest a synthesis route to obtain the new hydrides and discuss the possibility of adjusting the heats of reactions for hydrogen storage applications.