In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material for Li-ion batteries (LIBs) has been investigated by means of first-principles calculations. The calculated adsorption energies of Li⁺/BNG and Li/BNG complexes are − 47.9 kcal/mol and − 25.2 kcal/mol, respectively, that gives electrochemical cell voltage (V_cell) of 0.99 V. To increase V_cell, different halide anions such as F⁻, Cl⁻, and Br⁻ are added to BNG. This strategy increases V_cell from 0.99 V to 3.98, 1.54, and 1.62 V for BNG/F⁻, BNG/Cl⁻, and BNG/Br⁻ complexes, respectively. The calculated V_cell value of 3.98 V for BNG/F⁻ is remarkable compared with previous reports in the literature. The results presented in this study may be useful for the widespread usage of BNG/F⁻ as a promising anode material for LIBs.

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中文翻译：

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用卤化物装饰的掺杂硼嗪（B3N3）的纳米石墨烯作为锂离子电池负极材料的潜在应用：一项第一性原理研究。

在这项研究中，已经通过第一性原理计算研究了用卤化物装饰的掺硼嗪的纳米石墨烯（BNG）作为锂离子电池（LIB）的阳极材料。Li ⁺ / BNG和Li / BNG配合物的计算吸附能分别为-47.9 kcal / mol和-25.2 kcal / mol，这使得电化学电池电压（V _cell）为0.99V。为增加V _cell，需要使用不同的卤化物阴离子如F ^{- ，}氯^-和Br ^-被添加到BNG。这种策略增加V_细胞从0.99 V至3.98，1.54，和1.62 V代表BNG / F ^-，BNG /氯^- ，和BNG /溴^-配合物。所计算出的V_细胞3.98 V代表BNG / F的值^-与文献中以前的报告相比是显着的。在这项研究中所呈现的结果可能是对的BNG / F的广泛使用有用^-作为一个LIBS看好正极材料。

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