Exploring high-energy and mechanically robust anode materials based on doped graphene for lithium-ion batteries: a first-principles study,RSC Advances

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Exploring high-energy and mechanically robust anode materials based on doped graphene for lithium-ion batteries: a first-principles study
RSC Advances ( IF 3.9 ) Pub Date : 2020-4-3 , DOI: 10.1039/d0ra01086c
Cheng Chang ₁ , Sha Yin ₁ , Jun Xu _{2,

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Affiliation

In this study, the adsorption of Li atoms on various types of doped graphene with substituents, including boron, nitrogen, sulfur and silicon atoms, has been theoretically investigated by first-principles calculations, based on the density functional theory. We discovered that the boron-doped graphene had a greatly enhanced Li-binding energy than those of graphene with other doped atoms as well as pristine graphene, which is helpful in preventing the Li atoms from clustering during charging. The Li atom preferred to be close to the doped B or Si atom, but farther away from the substituted N and S atoms, with different stable adsorption sites. This demonstrated the different chemical interactions between the Li atoms and the distinct dopants in graphene, which was confirmed by the electron density and charge transfer analysis. However, it was found that the introduction of dopant atoms in-plane with graphene reduced the mechanical strength of the graphene anode throughout the uniaxial tension simulations. Lastly, the effect of strain on the adsorption energy of the Li atoms on doped graphene was studied, and the results illustrated that tensile strain enhances the interactions between the Li atoms and the graphene anode. These results provide theoretical guidance for the discovery and fabrication of high-energy-density anode materials with desired mechanical properties.

中文翻译：

探索基于掺杂石墨烯的锂离子电池高能且机械坚固的阳极材料：第一性原理研究

在这项研究中，基于密度泛函理论，通过第一性原理计算对锂原子在各种类型的取代基掺杂石墨烯（包括硼、氮、硫和硅原子）上的吸附进行了理论研究。我们发现，与其他掺杂原子的石墨烯以及原始石墨烯相比，掺硼石墨烯的锂结合能大大增强，这有助于防止充电过程中锂原子聚集。 Li原子优选靠近掺杂的B或Si原子，但远离取代的N和S原子，具有不同的稳定吸附位点。这证明了锂原子与石墨烯中不同掺杂剂之间存在不同的化学相互作用，这一点通过电子密度和电荷转移分析得到了证实。然而，人们发现，在整个单轴拉伸模拟过程中，在石墨烯平面内引入掺杂剂原子会降低石墨烯阳极的机械强度。最后，研究了应变对掺杂石墨烯上锂原子吸附能的影响，结果表明拉伸应变增强了锂原子与石墨烯负极之间的相互作用。这些结果为发现和制造具有所需机械性能的高能量密度阳极材料提供了理论指导。

更新日期：2020-04-03

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