Functional group contributions for azo derivatives as anode materials for KIBs: A first-principles study

Due to the large radius of K ions, organic electrodes generally own sufficiently interstitial space and good structural flexibility for potassium-ion batteries (KIBs). Organic compounds containing azo group (N--N) are a class of promising anode materials because of their low potential and high reversibility. Herein, we study the electrochemical properties of azo derivatives with different functional groups by using the first-principles method. The results show that during K insertion, these anode materials have small volume expansion ratio of 20%-60% with good cycling performance. The adjunction of functional groups improves the performance of these organic materials as anode for KIBs, and Azobenzene-4,4'-dicarbocylic acid potassium salts (ADAPTS) performs better. This prediction is helpful for the design of azo organic anodes with functional groups.

Automated summary

The electrochemical properties of azo derivatives with different functional groups were studied using the first-principles method. It was found that the addition of functional groups improves the performance of these organic materials as anodes for potassium-ion batteries.