以理論計算方法探討CO在Cu(711)表面上的電化學還原

Abstract

在現今社會中，使用銅做為電催化電極是現今將二氧化碳電還原成許多有用的燃料的其中一項主要方法。透過製備不同的銅電極材料表面來區分各種催化途徑成為CO2電還原化學最關注的主題之一；而催化體系設計的成功與否，取決於是否提高還原CO2的選擇性。利用理論計算，我們研究Cu(711)表面，以了解早期實驗觀察所顯示的C-C耦合的有趣選擇性。通過分析沿著CO2還原機理的各種關鍵中間體的電子結構，可以為設計用於Cn（n≥2）烴合成的Cu電極材料的新形態提供進一步的見解。Carbon dioxide can be electrochemically reduced to many useful fuels using copper electrocatalysts. The differentiation of the various catalytic pathways by the preparation of Cu electrode materials becomes one of the most concerned topics for the CO2 electroreduction chemistry. The enhancement in the CO2 reduction selectivity determines the success of catalytic system design. Through theoretical calculations, we investigate Cu(711) surface in order to understand the intriguing selectivity for the C-C coupling shown by the early experimental observation. By analyzing the electronic structure of the various critical intermediates along the CO2 reduction mechanism, it will be possible to provide further insights for designing the new morphology of Cu electrode materials for Cn (n ≥ 2) hydrocarbon synthesis.