ScholarWorks@성균관대학교

초록

Designing high-performance anode materials with rapid Na-ion transport, high capacity, and structural stability remains a major challenge for sodium-ion batteries (SIBs). In this study, we introduce a high-pressure-assisted structural design strategy in which sodium serves as a chemical template to direct the formation of the carbon framework. Global structure prediction at 30 GPa revealed two low-energy NaC6 phases-Na-bct-C-12 and Na-IGN-which, upon sodium removal, were converted into porous carbon frameworks. The resulting bct-C-12 and interlocked graphene network (IGN) structures demonstrated excellent dynamical and thermal stability, along with metallic or topological semimetal electronic properties. They exhibited outstanding sodium storage performance, delivering a theoretical capacity of 372 mAh/g, ultra-fast Na+ diffusion with coefficients of up to 3.75 x 10(-4) cm(2)/s, and minimal volume expansion (<7%) during sodiation. This study highlights that pressure-assisted templating can facilitate the discovery of metastable yet functionally superior porous carbon phases, offering a robust platform for the rational design of high-rate SIB anodes.

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