AI 中文总结
研究探索BY3（Y = P，As）单层作钠离子电池阳极潜力，用第一性原理DFT评估，发现其有出色稳定性、快速充放电动力学及高理论比容量，优于当代二维阳极，是下一代高能量密度储能系统的杰出候选材料。
AI 中文摘要
钠离子电池的快速发展需要强大的阳极材料，以提供高比容量并保持快速的离子传输动力学。在这项工作中，我们采用第一性原理密度泛函理论（DFT）系统地评估二维BX3（X = As，P）单层作为钠离子电池的高性能阳极候选材料。计算表明，BAs3和BP3框架具有出色的机械和动力学稳定性以及固有的金属特性。这些材料对Na吸附表现出强烈的热力学亲和力，通过协同的离子和共价键合机制，高度有利于H3中空位点。它们还促进了超快的充放电动力学，BAs3和BP3的超低最佳Na离子迁移势垒分别为0.19 eV和0.26 eV。至关重要的是，投影态密度（PDOS）分析证实，即使在最大理论钠化极限（Na120B8X24）下，两个系统都保持其强大的金属导电性。我们预测BAs3的低稳定平均开路电压为0.15 V，BP3为0.18 V，以及超高理论比容量分别为1365 mAh g-1和3875 mAh g-1，显著优于当代二维钠离子电池阳极。这些理论发现确立了BX3单层作为下一代高能量密度储能系统的杰出、结构弹性候选材料。
英文摘要
The rapid advancement of alkali-metal ion batteries demands robust anode platforms combining high specific capacities with rapid charge-discharge kinetics. Using first-principles density functional theory (DFT), we systematically evaluate two-dimensional (2D) hexagonal BX3 (X = P, As) monolayers as high-performance dual-use anodes for lithium-ion (LIBs) and sodium-ion batteries (SIBs). Both metallic host architectures display strong thermodynamic affinities for Li+ and Na+ adsorption, favoring the hollow H3 site through synergistic ionic charge transfer and orbital hybridization. Climbing image nudged elastic band (CI-NEB) calculations reveal low direct H3 -> H3 diffusion barriers: 0.40 eV (BP3) and 0.26 eV (BAs3) for Li+, and 0.26 eV (BP3) and 0.19 eV (BAs3) for Na+, confirming exceptional high-rate kinetics. Thermodynamic convex hulls establish maximum stable lithiation at Li3BX3, yielding low average operating potentials of 0.39 V (BP3) and 0.35 V (BAs3) alongside theoretical specific capacities of 775 mAh/g and 341 mAh/g, respectively, with BP3 doubling commercial graphite (372 mAh/g). For SIBs, multi-layer sodiation expands storage up to Na15BP3 and Na12BAs3, delivering ultrahigh capacities of 3875 mAh/g (BP3) and 1365 mAh/g (BAs3) at low voltages of 0.18 V and 0.15 V. Crucially, projected density of states (PDOS) analyses confirm that both frameworks preserve intrinsic metallic conductivity throughout all charging stages. These combined properties establish 2D BX3 monolayers as outstanding, structurally resilient anode candidates for next-generation LIB and SIB energy storage technologies.
Comments11 pages, 6 Figures
