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  • Computational Study of H2 Binding to MH3 DMA

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Computational study of H 2 binding to MH 3 (M = Ti, V, or Cr)

Research output: Contribution to Journal/MagazineJournal articlepeer-review

<mark>Journal publication date</mark>21/04/2019
<mark>Journal</mark>Dalton Transactions
Issue number15
Number of pages10
Pages (from-to)4921-4930
Publication StatusPublished
Early online date20/03/19
<mark>Original language</mark>English


A series of amorphous materials based on hitherto elusive early transition metal hydrides MH 3 (M = Ti, V, and Cr) and capable of binding H 2 via the Kubas interaction has shown great promise for hydrogen storage applications, approaching US DoE system targets in some cases [Phys. Chem. Chem. Phys., 2015, 17, 9480; Chem. Mat., 2013, 25, 4765; J. Phys. Chem. C, 2016, 120, 11407]. We here apply quantum chemical computational techniques to study models of the H 2 binding sites in these materials. Starting with monomeric MH 3 (M = Ti, V, and Cr) we progress to M 2 H 6 and then pentametallic systems, analyzing the H 2 binding geometries, energies, vibrational frequencies and electronic structure, finding clear evidence of significant Kubas binding. Dihydrogen binding energies range from 22 to 53 kJ mol -1 . In agreement with experiment, we conclude that while TiH 3 binds H 2 exclusively through the Kubas interaction, VH 3 and CrH 3 additionally physisorb dihydrogen, making these more attractive for practical applications.

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© The Royal Society of Chemistry 2019