Two-dimensional covalent organic frameworks made of triquinoxalinylene derivatives are promising anodes for high-performance lithium and sodium ion batteries.

ABSTRACT: Searching for electrode materials with good electrical conductivity, fast charge/discharge rates and high storage capacity is essential for the development of high-performance metal ion batteries. Here, by performing first principles calculations, we have explored the feasibility of using two dimensional (2D) covalent organic frameworks (COFs) constructed by tri-quinazoline, triquinoxalinylene and benzoquinone, and tribenzoquinoxaline-5,10-dione and benzoquinone (BQ2), as electrode materials for lithium and sodium ion batteries. All the designed 2D COFs show good structure stability and are semiconductors with a band gap of 1.63-2.93 eV because of the high electron conjugation of the skeletons. The pyrazine N and carbonyl groups are revealed to be the active sites to combine Li/Na, while t

SUBMITTER: Xu T 

PROVIDER: S-EPMC10683046 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature