Zr-Catalyzed Hydrogen Chemisorptions on an Al Surface

Wen Xue Zhang; Xin Hu; Xiao Bin Lin; Cheng He

doi:10.4028/www.scientific.net/AMR.197-198.1096

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 197-198Zr-Catalyzed Hydrogen Chemisorptions on an Al...

Zr-Catalyzed Hydrogen Chemisorptions on an Al Surface

Abstract:

The most promising hydrogen storage materials are perhaps complex metal hydrides. Thus, a plausible first step in the rehydrogenation mechanism is proposed by simulating the reversible hydrogen storage in Zr-doped NaAlH₄. It provides insight into the catalytic role of Zr atoms on an Al surface in the chemisorptions of molecular hydrogen. It is found that the diffusion of hydride species on Al-metallic phase and formation of Al hydride species is probably the key to syntheses the next products in the rehydrogenation reaction.

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Periodical:

Advanced Materials Research (Volumes 197-198)

Pages:

1096-1099

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.197-198.1096

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Online since:

February 2011

Authors:

Wen Xue Zhang, Xin Hu, Xiao Bin Lin, Cheng He

Keywords:

First Principle Molecular Dynamics, Hydrogen-Storage Material, Rehydrogenation Reaction

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