Quantum-chemical modeling of electronic and crystallochemical characteristics of titanium and vanadium hydride oxides

Using the molecular orbital cluster method, the authors have investigated the characteristics of the electronic structure of hydride oxides of Ti and V containing hydrogen atoms in different crystallographically nonequivalent positions. The authors have established that formation of the hydride oxide phases occurs according to an insertion-substitution type mechanism. The authors discuss the degree of solubility of hydrogen in the oxides as a function of the concentration of structural vacancies. On the basis of the plotted densities of individual states, the authors consider the changes in the electronic energy spectrum arising upon insertion of hydrogen into the structure of oxides of Ti and V.