DOI: 10.1039/d3cp05075k ISSN: 1463-9076

Anchoring and catalytic insights into bilayer C4N3 material for lithium–selenium batteries: a first-principles study

Zehui Yang, Wentao Liu, Shulin Bai, Peng Ai, Hao Wang, Tuo Zheng, Qingshun Li, Shuwei Tang
  • Physical and Theoretical Chemistry
  • General Physics and Astronomy

A theoretical design for the viability of bilayer C4N3 as a promising host material in Li–Se battery is conducted by first-principles calculations.

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