Study on the electronic structure of nickel hydroxide by quantum chemical DV-Xα calculation

The electronic structures of atom clusters Ni7O12H12 2+ and Ni7O12H 9 of β-Ni(OH)2 were calculated by quantum chemical DV-Xα method. By analyzing the state densities, orbital populations, net charges and electric charge density differences of the selected clusters, it was indicated that β-Ni(OH)2 was not typical ionic crystal, and the bonds between Ni and O atoms had obvious covalent characteristics. The bonds between H atom and other atoms in the crystal structure were weaker, which ensured that H atoms can easily deintercalate and intercalate into β-Ni(OH)2. The structure of β-Ni(OH)2 was not changed by moderate de-intercalation of H atoms. However, with the excessive de-intercalation of H atoms, the structure of β-Ni(OH)2 changed and the electrochemical active properties were reduced.