Transition metals doped effects for the crystal stabilization of the cerium oxides with the first principle calculation

In recent years, hydrogen energy has been attracting attention, and the hydrogen gas production using solar thermal energy has been conducted. The studies of Kodama et al. were reported that the cyclic reaction can efficiently produce the hydrogen gas through a two-step thermal redox reaction with the cerium oxide. The transition metal doping into the cerium oxide improved the reaction efficiency. We considered the doping effect on the thermal two-step redox reaction. As a result of the calculation by the DV-Xα method, it was clarified that the doped cerium oxide becomes a strong bond, the large BOP value without changing the ceria crystal structure in the two-step thermal redox reaction. The theoretical calculation results corresponded to the reaction efficiency improvement of the thermal reaction in experimental results.