Two-dimensional single-layer PC6 as promising anode materials for Li-ion batteries: The first-principles calculations study
Two-dimensional single-layer PC6 as promising anode materials for Li-ion batteries: The first-principles calculations study
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二维单层PC6作为锂离子电池负极材料的第一性原理计算研究
DOI：
10.1016/j.apsusc.2020.145493
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发表时间：
2020-04
影响因子：
6.7
通讯作者：
Lu Jing
中科院分区：
文献类型：
--
作者：
Zhang Jianning;Xu Lianqiang;Yang Chen;Zhang Xiuying;Ma Ling;Zhang Min;Lu Jing
最近，单层（SL）PC6，它具有弯曲的石墨烯样结构和载流子迁移率，被报道。本文采用第一性原理密度泛函理论研究了SL PC 6作为锂离子电池负极材料的性能。Li原子在SL PC 6中最稳定的结合位置是P原子顶位，C原子为平面两侧。SL PC 6的费米能级向上移动到导带，表明SL PC 6在吸附Li原子后从半导体转变为金属。在所研究的所有浓度下，Li原子在SL PC 6上的吸附结合能均为负值，表明吸附过程是稳定的。在SL PC 6中，Li离子倾向于沿沿着路径I扩散，且扩散路径较小。SL PC 6as锂离子电池的最大理论比容量为478.61和717.09 mAh/g。此外，单侧和双侧吸附的平均开路电压分别为0.23 V和0.21 V。研究表明，SL PC 6是一种合适的锂离子对阴极材料。
Very recently, single-layer (SL) PC6, which has buckled graphene-like structure and ultrahigh carrier mobility, was reported. In this paper, the properties of SL PC6as anticathode material for Li-ion batteries have been studied by using the first-principle density functional theory. The most stable binding situation of the Li-atom in the SL PC6is the P-atomic top position with C atom as the plane two flanks. The Fermi level of SL PC6moves upward to the conduction band, indicating that SL PC6transitions from semiconductor to metal after adsorption of the Li atom. At all the concentrations studied, the binding energy of Li atoms adsorbed on SL PC6are negative, showing that the adsorption process is stable. Li-ions tend to diffuse along path I in SL PC6and the diffusion path is small. The maximum theoretical specific capacity of SL PC6as Li-ion batteries is 478.61 and 717.09 mAh/g for single and double side adsorption, respectively. In addition, the average open circuit voltage for single and double side adsorption is respectively 0.23 V and 0.21 V. Our research shows that SL PC6is an appropriate Li-ion anticathode material.
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