Complexes between neutral oxyacid beryllium salts and dihydrogen: a possible way for hydrogen storage?

Author(s) Alkorta, I.; Montero-Campillo, M.; Elguero, J.; Yáñez, M.; Mó, O.
Journal Dalton Trans
Date Published 2018 Jun 05

Accurate ab initio calculations reveal that oxyacid beryllium salts yield rather stable complexes with dihydrogen. The binding energies range between -40 and -60 kJ mol-1 for 1 : 1 complexes, remarkably larger than others previously reported for neutral H2 complexes. The second H2 molecule in 1 : 2 complexes is again strongly bound (between -18 and -20 kJ mol-1). The incoming H2 molecules in 1 : n complexes (n = 3-6) are more weakly bound, confirming the preference of Be for tetracoordinated arrangements.

DOI 10.1039/c8dt01679h
ISSN 1477-9234
Citation Dalton Trans. 2018.

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