Density functional theory(DFT) calculations were carried out for the stability optimization of K₂ Ti₂O₅ . Band structure and density states with other ground states physical properties of the perovskite system were calculated. The results show that K₂ Ti₂O₅  is indirect insulator oxides and the theoretical band gap width is 2.6 eV. Ti atom is in the center of the oxygen atom, the d orbital splits for the higher energy eg orbit and the lower energy t2g orbit, the orbits are close to the Fermi level becomes occupied or semi-occupied state, which plays an important role for Ti atoms with the catalytic Performance. Analysed each orbit of K₂ Ti₂O₅ with electron transfer order to the synthesis of K₂ Ti₂O₅  provides some theoretical guidance.

 

Density functional theory,   ,  Perovskite,    ,  Catalysis,    ,  State density