Journal
PHYSICAL REVIEW B
Volume 83, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.195419
Keywords
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Funding
- Department of Energy [DE-FG02-05ER46229]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
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A small amount of catalyst, such as Ti, was found to greatly improve the kinetics of hydrogen reactions in the prototypical hydrogen storage compound sodium alanate (NaAlH(4)). We propose a near-surface alloying mechanism for the rehydrogenation cycle based on a detailed analysis of available experimental data as well as first-principles calculations. The calculated results indicate that the catalyst remains at subsurface sites near the Al surface, reducing the dissociation energy barrier of H(2). The binding between Ti and Al modifies the surface charge distribution, which facilitates hydrogen adsorption and enhances hydrogen mobility on the surface.
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