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The adsorption, diffusion and capacity of lithium on novel boron-doped graphene nanoribbon: A density functional theory study

机译:新型硼掺杂石墨烯纳米带上锂的吸附,扩散和容量:密度泛函理论研究

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Inspired by the experimental synthesis of novel boron-doped graphene nanoribbon (BGNR), we have performed density functional theory (DFT) calculations to reveal the adsorption behaviors of lithium (Li) atoms on BGNR. We systematically studied the adsorption, diffusion and capacity of Li on BGNR with 7 carbon atoms in width. It is found that due to the doping effects of boron (B) atoms, BGNR exhibits a narrower band gap than graphene nanoribbon (GNR) with the same width. Individual Li atom exhibits much stronger binding on BGNR than that on GNR, attributing to the stronger Li-C interaction caused by doping of B atoms. A zigzag diffusion path along the growth direction of BGNR is confirmed for diffusion of Li. The maximum theoretical storage capacity of Li on BGNR is determined as 783 mAh/g, which is 15 times than that on GNR with same width (52 mAh/g). Our results demonstrated that doping of B atoms greatly enhances the adsorption and storage performance of Li, which provides a theoretical foundation of researches on the novel BGNR and other similar structures for ad- sorption and storage of Li.
机译:受新型掺硼石墨烯纳米带(BGNR)实验合成的启发,我们进行了密度泛函理论(DFT)计算,以揭示锂(Li)原子在BGNR上的吸附行为。我们系统地研究了Li在宽度为7个碳原子的BGNR上的吸附,扩散和容量。发现由于硼(B)原子的掺杂作用,BGNR的带隙比具有相同宽度的石墨烯纳米带(GNR)窄。单个的Li原子在BGNR上的结合比在GNR上的结合要强得多,这归因于B原子的掺杂引起的更强的Li-C相互作用。证实了沿着BGNR的生长方向的之字形扩散路径对Li的扩散。 Li在BGNR上的最大理论存储容量确定为783 mAh / g,是相同宽度(52 mAh / g)的GNR的15倍。我们的结果表明,掺杂B原子可大大提高Li的吸附和存储性能,这为新型BGNR和其他类似结构对Li的吸附和存储提供了理论基础。

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