電子状態計算を用いたセリアの酸化還元反応の評価

西村学章, 堤勇旗, 石井知彦, 児玉竜也, 坂根弦太

量子化学
Oral-4stn
It is important that we have to control the use of the limited rare resources such as petroleum and natural gas. In such a background, new energy production is strongly required. The solar power thermochemical production by reaction of ceramics CeO2 (ceria) is one of the most useful candidates. Reaction of the ceria can synthesize an H2 gas by vapor reaction in high thermal equipment which has heat production system consisted by focused sun light. Moreover, the cycle reaction used Mn metal doped ceria shows high efficiency. However the mechanism why the metal doped ceria increases the H2 gas production is not solved well. Inthis study, we considered that the XRD pattern differences would be the key to solve the mechanism by comparing the difference between Mn doped model and Non-doped model. The calculation results showed some bonds are classified into two types from the states of changing the bonding strengths (Overlap Population Value). One isthe strong bond, the other is weak bond. In addition, we considered that two characteristic atomic planes involving these two kinds of bonds. The calculation results suggested that the planes shift (Oxygen atom movement) is related to the XRD pattern shift. And, the planes shift is bigger in the case of Mn metal doped ceria, which is not same matter in the case of Non-doped one. In the conclusion, the shift of the XRD pattern is due to such a difference of the displacement degree.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

31

1&2

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