Vacancy–vacancy pairs induced new phase formation in carbon boride: A design principle to achieve superior performance Li/Na‐ion battery anodes

Abstract

Abstract Defect engineering is a desired manner to promote the performance of electrodes. Herein, by employing the boron atom substitution and carbon–boron vacancy–vacancy pairs in graphene, a defect‐induced two‐dimensional new phase, popC5B, is formed. The evidences indicate that it has dynamic, thermal, and mechanical stabilities. When used as anodes in Li/Na‐ion batteries, it possesses high theoretical specific capacities of 1891/1135 mAh/g. The high capacity is attributed to the synergy effect of various defect engineering and defect‐induced phase transition that lead to the charge delocalization in popC5B and promote the electron transfer between metal ions and popC5B. This study demonstrates that the synergy effect of various kinds of defects could be an effective approach to acquire high performance electrodes in batteries.

Keywords

• carbon boride
• defect‐induced phase transition
• first principles
• Na‐ion batteries
• synergy effect
• various defect engineering