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

N.Kaltsoyannis,Dalton Trans., 2012,41, 8515-8523  DOI: 10.1039/C2DT30383C

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: