Journal
NANO LETTERS
Volume 20, Issue 10, Pages 7333-7341Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.0c02728
Keywords
pyrazinoquinoxaline-based graphdiyne; lithium-ion batteries; stepwise lithium storage; theoretical calculations; lithium binding sites
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Funding
- National Natural Science Foundation of China [21772123, 51502173, 21761142011]
- Shanghai Engineering Research Center of Green Energy Chemical Engineering [18DZ2254200]
- Shanghai Government [18JC1412900]
- International Joint Laboratory of Resource Chemistry (IJLRC)
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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.
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