Although Li-ion batteries are extensively applied, short lifetime, high cost, and safety problems limit their application. Na-ion batteries (NIB) might be an alternative to the Li-ion owing to wide availability, low cost, and nontoxicity of Na. Here, we performed density functional theory calculations to investigate the possible application of a graphyne-like BN layer (BN-yne) in the anode of NIBs. The adsorption energies of Na and Na⁺ on the BN-yne are predicted to be −15.3 and −54.6 kcal/mol, respectively. It was found that the maximum barrier energy for migration of Na atom and Na⁺ ion through BN-yne surface is about 20.2 and 16.5 kcal/mol, respectively. The calculated cell voltage for the BN-yne are predicted to be and 1.70 V. Using an electric field of −0.02 a. u. much more strengthens the interaction of Na⁺ with the BN-yne compared to the Na atom, increasing the cell voltage of NIB to 2.10 eV. We showed that a high Na storage capacity (Na₄B₂N₂), high cell voltage and diffusion ability of BN-yne make it a promising candidate for the NIB anode material.

尽管锂离子电池得到广泛应用，但寿命短，成本高和安全问题限制了它们的应用。由于Na的广泛可用性，低成本和无毒性，Na离子电池（NIB）可以替代Li离子。在这里，我们进行了密度泛函理论计算，以研究类似石墨烯的BN层（BN-yne）在NIB阳极中的可能应用。预测Na和Na ⁺在BN-yne上的吸附能分别为-15.3和-54.6 kcal / mol。发现Na原子和Na ⁺迁移的最大势垒能通过BN炔表面的离子分别约为20.2和16.5 kcal / mol。所计算出的BN-yne的电池电压预计为1.70V。与Na原子相比，使用-0.02 au的电场会进一步增强Na ⁺与BN-yne的相互作用，从而增加NIB的电池电压至2.10 eV。我们显示出高的Na储存容量（Na ₄ B ₂ N ₂），高的电池电压和BN-yne的扩散能力使其成为NIB阳极材料的有希望的候选者。