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

Abstract

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.