The role of interstitial H2 in hydrogen diffusion in light metal borohydrides†
Abstract
First principles calculations suggest that mobility of H in solid borohydrides is dominated by neutral interstitial H2, not charged defects.
* Corresponding authors
a
School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, Atlanta, USA
E-mail:
david.sholl@chbe.gatech.edu
First principles calculations suggest that mobility of H in solid borohydrides is dominated by neutral interstitial H2, not charged defects.
S. Hao and D. S. Sholl, Phys. Chem. Chem. Phys., 2009, 11, 11106 DOI: 10.1039/B917804J
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