| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2017: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2016: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2015: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
|
|---|
| Outline of Final Research Achievements |
We aimed to understand the thermal and solvent effects on catalytic reactions occurring at the liquid/solid-oxide interface. First-principle MD simulations were performed to provide microscopic insights into structures and dynamics at the interface. We primarily focused on reactions over CeO2 and the following two topics were investigated. First one involved the formation of strong base site by unique adsorption of 2-cyanopyridine over CeO2. We identified the adsorption structure and reaction mechanism of hydromethoxylation of acrylonitrile in methanol were elucidated by the first-principle MD simulations. Second topic is related to the reaction mechanism of the direct synthesis of dimethyl carbonate from CO2 and methanol over CeO2. Based on the free energy profiles, we found that intermediate with an oxygen vacancy is formed during the reaction, and the stability of this intermediate is a key factor that makes CeO2 an efficient catalyst for this reaction.
|
