利用第一原理探討材料在不同介質下電化學靜電位能與電場之轉換效率

Abstract

電催化還原二氧化碳被認為是有效率減少大氣中溫室氣體的方法之一，電催化二氧化碳不僅能夠減少溫室氣體，同時將二氧化碳轉換為可被利用的燃料。從過去已發表的論文中得知銅具有在電化學環境下將二氧化碳轉換成各種碳氫化合物的能力，但是銅將二氧化碳轉換成碳氫化合物有兩個重要問題必須解決，分別是產物選擇性低跟高過電壓，而我們希望透過第一原理以微觀的角度分析電化學反應來解決這些問題。雖然第一原理已開發出多種模擬材料的理論，但是過去受限於電腦運算力，模擬溶液的技術尚無法在產業上進行實際應用，因為溶液涉及了許多原子間作用力跟能量的計算，使得第一原理在溶液上的應用被限制。但是隨著高效率運算的快速進步，溶液的相關研究也進入蓬勃發展的階段。我們使用維也納大學開發的VASP (Vienna ab initio Simulation) 來建立銅電極在真空跟水溶液環境下的模型，透過VASP設置電場參數來獲得銅電極在真空跟水溶液環境下的靜電位能、靜電場和電轉換效率的百分比。Electrochemical reduction of CO2 has the potential to reduce greenhouse gas emissions while providing energy storage and producing chemical feedstocks. Two major challenge on CO2 reduction is low product selectivity and high over potential. We hoping the using of First Principle to analyze microscopic electrochemical reaction can improve product selectivity and lower the over potential.First Principle have already developed serveral theories on solution model simulations, but restricting by the High Performance Computing. Solution simulation still not being used on practical application. Due to the calculation of atomic forces and energies of solvent are complexity. Nowadays, Powerful High Performance Computing also promoting the progress of solvated model researches.We used Vienna Ab initio Simulation Package to constrct copper potential under water and vacuum conditions and tunning the electric parameter to estimate both water and vacuum condtion electrostatic potential, electric field and the exchange rate of electric power.