Zhu Xi, Wu Keyang, Ma Beibei, Wang Xiao, Kong Detong, Wang Yuan
Chongqing Electromechanical Holdings (Group) Co., Ltd, Chongqing, 401123, China.
School of Machinery and Communications, Southwest Forestry University, Kunming, 650224, China.
Sci Rep. 2025 May 7;15(1):15902. doi: 10.1038/s41598-025-00754-4.
In this study, we utilized first-principles calculations to design a novel class of two-dimensional (2D) polycyclic materials composed of carbon and boron atoms, termed k-BC, which hold significant promise as high-capacity, fast-diffusing anode materials for Li/Na-ion batteries. We investigated the thermodynamic stability, mechanical properties, electronic structure, and energy storage characteristics of k-BC. The results reveal that k-BC exhibits a density of states at the Fermi level of 0.18 states/eV, a Young's modulus of [Formula: see text], and a Poisson's ratio of 0.43, indicating excellent metallic conductivity and mechanical ductility, which are crucial for stability during charge/discharge cycles. Furthermore, the Li/Na diffusion barriers for k-BC are 0.55 eV and 0.17 eV, respectively, which are vital for efficient charge/discharge processes. Most notably, k-BC demonstrates a high theoretical storage capacity of 930 mAhg for both Li and Na, coupled with low open-circuit voltages (1.30-0.54 V for Li and 1.17-0.34 V for Na). These findings suggest that 2D k-BC is a promising candidate for use as an anode material in Li/Na-ion batteries and provides valuable insights for the development of advanced 2D electrode materials.
在本研究中，我们利用第一性原理计算设计了一类由碳和硼原子组成的新型二维（2D）多环材料，称为k-BC，它作为锂/钠离子电池的高容量、快速扩散阳极材料具有巨大潜力。我们研究了k-BC的热力学稳定性、力学性能、电子结构和储能特性。结果表明，k-BC在费米能级处的态密度为0.18态/eV，杨氏模量为[公式：见原文]，泊松比为0.43，表明其具有优异的金属导电性和机械延展性，这对于充放电循环过程中的稳定性至关重要。此外，k-BC的锂/钠扩散势垒分别为0.55 eV和0.17 eV，这对于高效的充放电过程至关重要。最值得注意的是，k-BC对锂和钠均表现出930 mAhg的高理论存储容量，同时开路电压较低（锂为1.30 - 0.54 V，钠为1.17 - 在本研究中，我们利用第一性原理计算设计了一类由碳和硼原子组成的新型二维（2D）多环材料，称为k-BC，它作为锂/钠离子电池的高容量、快速扩散阳极材料具有巨大潜力。我们研究了k-BC的热力学稳定性、力学性能、电子结构和储能特性。结果表明，k-BC在费米能级处的态密度为0.18态/eV，杨氏模量为[公式：见原文]，泊松比为0.43，表明其具有优异的金属导电性和机械延展性，这对于充放电循环过程中的稳定性至关重要。此外，k-BC的锂/钠扩散势垒分别为0.55 eV和0.17 eV，这对于高效的充放电过程至关重要。最值得注意的是，k-BC对锂和钠均表现出930 mAhg的高理论存储容量，同时开路电压较低（锂为1.30 - 0.54 V，钠为1.17 - 0.34 V）。这些发现表明，二维k-BC是用作锂/钠离子电池阳极材料的有前途的候选材料，并为先进二维电极材料的开发提供了有价值的见解。 0.34 V）。这些发现表明，二维k-BC是用作锂/钠离子电池阳极材料的有前途的候选材料，并为先进二维电极材料的开发提供了有价值的见解。
