论文标题
对锂离子电池中石墨烯阳极磷掺杂的影响的原子见解
Atomistic Insights into the Effects of Phosphorous Doping of Graphene Anode in a Lithium Ion Battery
论文作者
论文摘要
受到最新的实验和理论研究的启发[Yang等人，2017年]，该研究已提出石墨烯中的突起，作为增强钠离子电池性能的有效策略，对磷掺杂烯对石墨烯对吸附烯对LI和LI的影响LI的影响的综合研究是通过使用密度功能性的。我们发现，石墨烯中P型引入的突出会增强单个Li原子在阳极上的吸附，这是由于底物的Li和碳原子之间的附加部分共价键合特征。但是，随着LI原子浓度的增加，它们倾向于形成簇，可能导致树突生长，从而导致电池故障。在费米水平上，状态的有限密度可确保在Li原子吸附之前和之后，P掺杂石墨烯的电子电导率。除了LI浓度升高，DOS没有观察到DOS的重大变化。这种突出的存在是诱捕LI的中心，并阻碍其迁移到底物上，从而导致阳极的循环性能差。这项原子水平的研究将成为进一步开发新型电池技术阳极材料的有用指南。
Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the effects of phosphorus doping in graphene on adsorption and diffusion behaviour of Li is carried out by using density functional theory. We find that protrusion introduced by P-dopant in graphene enhances the adsorption of a single Li atom onto the anode due to an additional partial covalent bonding character between Li and carbon atoms of the substrate. However, with increase in concentration of Li atoms, they tend to form clusters which may lead to dendrite growth and hence battery failure. Finite density of states at Fermi level ensures the electronic conductivity of the P-doped graphene before and after the adsorption of a Li atom. No momentous variation in DOS is observed except a small up shift in Fermi level with increased Li concentration. The presence of such protrusions acts as trapping centres for Li and hinders their migration over the substrate, leading to poor cycling performance of anode. This atomic level study will act as a useful guideline for further development of anode materials for novel battery technologies.
