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• W2047669655 endingPage "1438" @default.
• W2047669655 startingPage "1438" @default.
• W2047669655 abstract "Hydrides of period 2 and 3 elements are promising candidates for hydrogen storage, but typically have heats of reaction that are too high to be of use for fuel cell vehicles. Recent experimental work has focused on destabilizing metal hydrides through mixing metal hydrides with other compounds. A very large number of possible destabilized metal hydride reaction schemes exist, but the thermodynamic data required to assess the enthalpies of these reactions are not available in many cases. We have used density functional theory calculations to predict the reaction enthalpies for more than 300 destabilization reactions that have not previously been reported. The large majority of these reactions are predicted not to be useful for reversible hydrogen storage, having calculated reaction enthalpies that are either too high or too low, and hence these reactions need not be investigated experimentally. Our calculations also identify multiple promising reactions that have large enough hydrogen storage capacities to be useful in practical applications and have reaction thermodynamics that appear to be suitable for use in fuel cell vehicles and are therefore promising candidates for experimental work." @default.
• W2047669655 created "2016-06-24" @default.
• W2047669655 creator A5024333457 @default.
• W2047669655 creator A5031523641 @default.
• W2047669655 creator A5070057085 @default.
• W2047669655 date "2007-01-01" @default.
• W2047669655 modified "2023-10-05" @default.
• W2047669655 title "Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage" @default.
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• W2047669655 doi "https://doi.org/10.1039/b617927d" @default.
• W2047669655 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17356751" @default.
• W2047669655 hasPublicationYear "2007" @default.
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