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The structures and hydrogen storage properties of sodium atoms decorated B6clusters are investigated by the B3LYP method with a 6-311+G(d,p)basis set.For NamB6(m=1–3)clusters,Na atoms are always inclined to separate far enough from each other and not cluster together on a B6cluster surface so that each Na atom has sufficient space to bind hydrogen molecules.The hydrogen storage gravimetric density of a two Na atoms decorated B6cluster is 17.91 wt%with an adsorption energy per H2molecule(AAE/H2)of 0.6851 kcal·mol 1.The appropriate AAE/H2and preferable gravimetric density of the two Na atoms decorated B6cluster complex indicate that it is feasible for hydrogen storage application in ambient conditions.
The structures and hydrogen storage properties of sodium atoms decorated B6clusters are investigated by the B3LYP method with a 6-311 + G (d, p) basis set. For NamB6 (m = 1-3) clusters, Na atoms are always inclined to separate far enough from each other and not cluster together on a B6cluster surface so that each Na atom has sufficient space to bind hydrogen molecules. The hydrogen storage gravimetric density of a two Na atoms decorated B6cluster is 17.91 wt% with an adsorption energy per H2molecule (AAE / H2) of 0.6851 kcal · mol 1.The appropriate AAE / H2and preferable gravimetric density of the two Na atoms decorated B6cluster complex indicate that it is feasible for hydrogen storage application in ambient conditions.