Abstract Using density functional theory calculations, we studied the electronic and energetic properties of –F, –NH2, and –NO2 functionalized Hexa-peri-hexabenzocoronene (HBC, C42H18) nanographene and their potential application in Li-ion batteries (LIBs). We found that Li/Li+ preferably adsorbs above the center of peripheral six-membered rings of HBC with adsorption energy about −53.7 kcal/mol. After the Li+ adsorption, the work function of HBC is increased by about 84.5%, while the atomic Li decreases it by about 36.0%. After functionalization, –NO2 increases the HBC work function from 3.45 to 4.00 eV, and the –NH2 decreases it to 3.28 eV. Also, –NO2 strongly and –NH2 weakly reduces the HOMO-LUMO gap of HBC. Our calculated cell voltage for LIB when an HBC nanographene is used as the anode is about 1.70 V. Based on the results, –NH2 group increases the cell voltage by about 0.25 V and reversely, –NO2 group decreases it from 1.70 to 1.16 eV. This indicates that the NH2-HBC is much more appropriate material for application in the anode of LIBs compared to the F-HBC, NO2-HBC, and pristine HBC.

中文翻译：

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替代物对基于纳米石墨烯的锂离子电池的电池电压的影响：DFT 研究

摘要 利用密度泛函理论计算，我们研究了–F、–NH2 和–NO2 功能化的六邻六苯并二氢呋喃（HBC、C42H18）纳米石墨烯的电子和能量特性及其在锂离子电池（LIBs）中的潜在应用。我们发现 Li/Li+ 优选吸附在 HBC 外围六元环的中心上方，吸附能约为 -53.7 kcal/mol。Li+吸附后，HBC的功函数增加约84.5%，而原子Li减少约36.0%。功能化后，–NO2 将 HBC 功函数从 3.45 增加到 4.00 eV，–NH2 将其降低到 3.28 eV。此外，–NO2 和–NH2 会强烈降低 HBC 的 HOMO-LUMO 间隙。当使用 HBC 纳米石墨烯作为阳极时，我们计算出的 LIB 电池电压约为 1.70 V。根据结果，–NH2 组将电池电压增加约 0.25 V，相反，–NO2 组将电池电压从 1.70 eV 降低到 1.16 eV。这表明与 F-HBC、NO2-HBC 和原始 HBC 相比，NH2-HBC 是更适合用于 LIB 阳极的材料。