Tuesday, May 17, 2011, 10:00 am — Bldg. 735 - Conf Rm B
I will present our recent computational work on two prototypical hydrogen storage systems that are based on complex metal hydrides: NaAlH4 <-> NaH +Al + 3/2 H2 [1] and LiNH2+LiH <-> Li2NH + H2 [2]. We investigated the catalytic effects of Ti on the rehydrogenation process of the first system, and found that when located at sub-surface sites, Ti promotes the hydrogen reaction on Al surface by reducing the barriers for H2 dissociation and H migration on Al surface. We also studied the vibrational and diffusional properties of AlHx vacancies in the first system. For the second system, (1) we identified intermediate phases between Li2NH and LiNH2, which is a critical step in the discovery of the right pathway for the reaction; and (2) we found that replacing certain Li with Mg in Li2NH results in a new stable compound Li6Mg(NH)4 and improves the hydrogen capacity as well as the thermodynamics of the hydrogen reaction.
1. B. Bogdanovic and M. Schwickardi, J. Alloys and Comp. 253, 1 (1997).
2. P. Chen, Z. Xiong, J. Luo, J. Lin, and K. L. Tan, Nature 420, 302 (2002).
Hosted by: Deyu Lu
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