The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine-based hydrogen storage materials: a DFT study
5 July 2012
Claire V. J. Skipper, Ahmad Hamaed, David M. Antonelli and Nikolas Kaltsoyannis
Dalton Trans., 2012,41, 8515-8523
DOI:
10.1039/C2DT30383C
Published article in Dalton Transactions.
A
hydrazine-based hydrogen storage material featuring Cr(II) binding
sites is studied computationally. The metal centres are found to bind H2
via the synergic Kubas
interaction, as evidenced by molecular orbital and Atoms-in-Molecules
analyses. Extension to other first row transition metals suggests that
future experimental efforts are best focused on the earliest 3d metals.
Dalton Transactions online:
