| 초록 |
To develop a sustainable carbon economy for the present and the future, it is essential to develop a CO2 conversion technology to recycle environmentally threatening chemical of CO2 into renewable carbon-based fuels and useful chemical feedstocks. However, there is not yet a solution sufficiently high enough efficiency and stability to demonstrate practical applicability. A key obstacle here is mostly due to the limited performance of the catalysts in terms of activity, stability, etc. To improve and tailor the catalytic properties, we use first-principles based quantum mechanics (QM) simulations to understand, design, discover, and chemically modify catalytic active sites to improve the performance of the electrochemical CO2 conversion. Based on our theoretical studies, we suggest design principles to realize efficient CO2 electrochemical reduction catalysts. We expect this work to provide useful insights to guide the development of a feasible strategy for CO2 conversion. |
