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The Na decorated BN sheets have a stable sandwich structure and can be regarded as an excellent hydrogen storage material. With respect to first-principles calculation, the electronic structure, geometric structure, partial density of states, mulliken population and ability of absorbing hydrogen molecules of the Na decorated BN sheet have been investigated. The results show that: (1) The most stable structure is Na atom adsorption on the top of N atom, it has the greatest binding energy. (2) Na decorated BN sheet can adsorb twelve H2 molecules and the average adsorption energy is 0.530 eV/H2. (3) The hydrogen storage rate of Na decorated BN sheet is about 8.943wt%. (4) The adsorbed H2 molecules have polarization phenomenon.

First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet