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

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. image