使用理論計算探討Tricarbonyl 8-oxyquinoline Rhenium(I)在利用光或電催化下還原CO2形成甲醇的循環

Abstract

[Re(8-OQN)(CO)3(CH3CN)]為目前新合出的一系列催化劑，利用8-oxyquinoline(8-OQN)取代了使用已久的2,2-Bipyridine(Bpy)配體，希望藉此改進催化的效果。在實驗的部分，還無法明確得知其還原二氧化碳之產物，但目前來說還原出甲醇是現今努力的目標，因此本篇論文便針對其可能催化還原出甲醇之循環，分別作光催化與電催化的探討，找出其最佳的催化循環，希望藉此給與實驗做參考，改進並且設計出最適當的反應條件。

[Re(8-OQN)(CO)3(CH3CN)] is a new series of catalyst. We use the 8-Oxyquinoline (8-OQN) to replace of the 2,2-Bipyridine (Bpy) ligand , hoping to improve the catalytic efficiency. In the experimental, the product of the reductive catalysis of carbon dioxide is still unknown, but the formation of methanol is now the goal of it. In this study, we use the calculation to find out the best catalytic cycle for formation of the methanol via photocatalyst and electrocatalyst. We hoping to give a reference to the experiment, improve and design the most appropriate reaction conditions.