| Budget Amount *help |
¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2014: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2012: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Outline of Final Research Achievements |
In order to apply the method of real-time electron dynamics to the catalytic and the electrode reactions, the theory was developed and computatinal schemes were established. And we aimed at applying the method developed to the photocatalytic reaction and catalytic reactions involving electron transfer (such as oxygen reduction reaction at the air electrode of the fuel cell). First, with the aim of application to the electrodes, quantum chemical calculations for the electrode reaction were performed. Through theoretical calculations for the interface structure that depends on the electrode potentials and pH, it was examined the differences in catalytic activity in the electrochemical conditions. Also, we picked up a tantalum nitride as the anode of the optical semiconductor electrode, and discussed the Hall of transport that is important at electrode catalyst / water interface in the oxygen generation reaction.
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