Abstract First-principles calculations were performed to study the electronic structure, sodium adsorption behavior and storage performance of γ-graphyne (GY) and beryllium and boron dual-doped γ-graphyne (Be-B DDG) and their potential applications as an anode for sodium ion batteries (SIBs). Results show that the maximum sodium storage capacity of GY in the ground state is ∼372 mA h g−1. According to calculation of diffusion energy barrier, beryllium and boron atoms in the Be-B DDG structure can provide quite low energy diffusion paths for sodium ions. After Be and B dual-doping modification, Be-B DDG exhibits a theoretical storage capacity of ∼702 mA h g−1 and corresponding average open circuit voltage of 0.108 V. Furthermore, the integration of the Be and B atoms causes a metallic characteristic of the Be-B DDG with a higher electronic conductivity, which is essential requirement for anode materials. Therefore, the excellent electronic properties and sodium storage capacity make Be-B DDG a promising anode material for sodium ion batteries.

中文翻译：

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铍硼双掺杂石墨炔储钠性能的第一性原理研究

摘要 进行第一性原理计算以研究γ-石墨烯（GY）和铍硼双掺杂γ-石墨烯（Be-B DDG）的电子结构、钠吸附行为和存储性能及其作为阳极的潜在应用。钠离子电池（SIB）。结果表明，GY 在基态下的最大储钠容量为~372 mA hg-1。根据扩散能垒计算，Be-B DDG结构中的铍和硼原子可以为钠离子提供相当低的能量扩散路径。Be和B双掺杂改性后，Be-B DDG的理论存储容量为~702 mA hg-1，相应的平均开路电压为0.108 V。此外，Be 和 B 原子的集成使 Be-B DDG 具有金属特性，具有更高的电子电导率，这是对负极材料的基本要求。因此，优异的电子性能和储钠能力使 Be-B DDG 成为一种很有前途的钠离子电池负极材料。