High Quality Pyrazinoquinoxaline-Based Graphdiyne for Efficient Gradient Storage of Lithium Ions.,Nano Letters

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High Quality Pyrazinoquinoxaline-Based Graphdiyne for Efficient Gradient Storage of Lithium Ions.
Nano Letters ( IF 9.6 ) Pub Date : 2020-09-03 , DOI: 10.1021/acs.nanolett.0c02728
Lei Gao ₁ , Xun Ge ₂ , Zicheng Zuo ₃ , Fan Wang ₃ , Xiaoyan Liu ₁ , Mengmeng Lv ₁ , Siqi Shi ₄ , Lanting Xu ₁ , Taifeng Liu ₁ , Qinghai Zhou ₁ , Xiang Ye ₂ , Shengxiong Xiao ₁

Affiliation

N-doping of graphdiyne with atomic precision is very important for the study of heteroatom doping effect and the structure–properties relationships of graphdiyne. Here we report the bottom-up synthesis and characterizations of high-quality pyrazinoquinoxaline-based graphdiyne (PQ-GDY) film. First-principle studies of the layered structure were performed to examine the stacking mode, lithium binding affinity, and bulk lithium storage capacity. Three-stage insertion of 14 lithium atoms with binding affinities in the order of pyrazine nitrogen > diyne carbon > central aromatic ring were confirmed by both lithium-ion half-cell measurements and DFT calculations. More than half of the lithium atoms preferentially bind to pyrazine nitrogen, and a reversible capacity of 570.0 mA h g^–1 at a current density of 200 mA g^–1 after 800 cycles was achieved. Such a high capacity utilization rate of 97.2% provides a good case study of N-doped GDY with atomic precision.

中文翻译：

高质量基于吡嗪并喹喔啉的石墨二炔，可高效梯度存储锂离子。

原子精度的石墨二炔的N掺杂对于研究杂原子掺杂效应以及石墨二炔的结构-性质关系非常重要。在这里，我们报告了高质量的吡嗪并喹喔啉基石墨二炔（PQ-GDY）薄膜的自下而上的合成和表征。进行了层状结构的第一性原理研究，以检查堆叠模式，锂结合亲和力和大容量锂存储容量。通过锂离子半电池测量和DFT计算，证实了14个锂原子的三阶段插入，其结合亲和力依次为吡嗪氮>二炔碳>中心芳环。一半以上的锂原子优先结合吡嗪氮，在200 mA g的电流密度下可逆容量为570.0 mA hg ^–1在800个循环后达到^–1。这样高的97.2％的产能利用率为原子精度的N掺杂GDY提供了很好的案例研究。

更新日期：2020-10-15

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