Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 109, Issue 15, Pages 6952-6957Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp050558z
Keywords
-
Categories
Ask authors/readers for more resources
Complex metal hydrides are perhaps the most promising hydrogen storage materials for a gradual transformation to a hydrogen-based economy. We have used a computational approach to aid the ongoing experimental effort to understand the reversible hydrogen storage in Ti-doped NaAlH4 and propose a plausible first step in the rehydrogenation mechanism. The study provides insight into the catalytic role played by the Ti atoms on an Al surface in the chemisorption of molecular hydrogen and identifies the local arrangement of the Ti atoms responsible for the process. Our results can potentially lead to ways of making other similar metal hydrides reversible.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available