Mechanistic Insights into the Electrochemical Reduction of CO2 on Cyclo[18]carbon using Density Functional Theory Calculations

摘要

Cyclo[18]carbon (C-18) as a special molecular allotrope of carbon composed of two-coordinate carbon atoms has recently been manufactured and characterized by atomic manipulation. Herein, we analyze the electrochemical reduction characteristics of carbon dioxide (CO2) on typical carbon materials (graphene, C-60, carbon nanotubes and C-18) using density functional calculations. Encouragingly, C-18 shows excellent CO2 reduction activity compared to other carbon materials.

关键词