High Throughput Screening of Complex Hydrides for Hydrogen Storage

Autor: David A. Lesch, Syed A. Faheem, Craig M. Jensen, Paul M. Dosek, Lisa M. Knight, Gregory J. Lewis, J. W. Adriaan Sachtler, John J. Low
Rok vydání: 2005
Předmět:
Zdroj: MRS Proceedings. 885
ISSN: 1946-4274
0272-9172
DOI: 10.1557/proc-0885-a05-05
Popis: The discovery that dopants, such as Ti, cause NaAlH4 to reversibly desorb H2 at mild conditions has spurred a great deal of research into complex metal hydrides. However, no complex hydride meets the targets for automotive hydrogen storage. Our approach is to accelerate the rate of discovery of improved hydrides and dopants through the combination of Virtual High Throughput Screening (VHTS) and Combinatorial Synthesis and Screening (CSS). Our CSS methods will allow us to screen thousands of samples in a year. These samples will be prepared by ball milling mixtures of hydrides and dopants similar to the established method of preparing Ti doped NaAlH4. VHTS exploits a molecular mechanics method to screen a thousand phases in a month. The combination of combinatorial methods and VHTS will help us discover the most promising complex hydrides for hydrogen storage. We will show the results of our medium throughput CSS and VHTS as applied to the NaAlH4–LiAlH4 – Mg(AlH4)2 mixed alanate compositions.
Databáze: OpenAIRE
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