First Principle Study of Hydrogen Storage

Abstract:

The interactions between M and nH2O (M= Li+，Mg2+，Ca2+，and Al3+，n=1-8)had been investigated by using density-functional theory(DFT) calculation. We also discuss the interaction between ionic polymer-metal composite with different number of H2O and H2 (M:nH2O:2nH2). The results show that the hydrone could be greatly polarized, increasing the polarization of H2O and making the hydrogen storage properties become stronger. Our result is consistent with the experiment in that Mg2+ adsorbs three hydrones from the benzene ring which composes a stable structure, and the hydrogen storage capacity is up to 10 wt%.

• Periodical: Applied Mechanics and Materials (Volumes 275-277)
• Pages: 2363-2366
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.275-277.2363
• Online since: January 2013
• Authors: Bei Zhang, Jun Zhang, Chu Chen
• Keywords: Density Functional Theory (DFT), Hydrogen Storage Properties, Metal Ion

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