Effect of sodium borohydride dihydrate aggregation on the barrier to elimination of hydrogen molecule: Quantum-chemical modeling |
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| Authors: | A. S. Zyubin T. S. Zyubina O. V. Kravchenko M. V. Solov’ev M. V. Tsvetkov Yu. A. Dobrovol’skii |
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| Affiliation: | 1.Institute of Problems of Chemical Physics,Russian Academy of Sciences,Chernogolovka, Moscow oblast,Russia |
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| Abstract: | The successive elimination of Н2 from NaBH4 ? 2Н2O, (NaBH4 ? 2Н2O)2, (NaBH4 ? 2Н2O)4, and (NaBH4 ? 2Н2O)4 · Н2O complexes has been modeled in the framework of the cluster approach with the use of the 6-31G* basis set and hybrid density functional (B3LYP). Computations show that combination of NaBH4 ? 2Н2O into clusters and addition of one water molecule lead to a decrease in potential barriers to elimination of molecular hydrogen to 0.8–0.9 eV. Transformation of two OH groups of the В(OН) 4 - anion to give a В=O double bond with elimination of water molecule in the tetramer (NaB(OH)4)4 has been considered. |
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