二维石墨氮化碳材料中锂和钠存储的第一性原理研究

王梦尧; 李佳

doi:10.1016/S1872-5805(18)60353-1

二维石墨氮化碳材料中锂和钠存储的第一性原理研究

doi: 10.1016/S1872-5805(18)60353-1

王梦尧,
李佳

清华大学深圳研究生院, 广东省热管理工程与材料重点实验室, 广东深圳 518055

详细信息

作者简介:
王梦尧,硕士研究生.E-mail:wangmy14@tsinghua.org.cn

通讯作者:
李佳,副教授.E-mail:li.jia@sz.tsinghua.edu.cn

中图分类号: TQ127.1⁺1
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- 文章访问数: 407
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- 被引次数: 0
出版历程
- 收稿日期: 2018-09-12
- 录用日期: 2018-12-27
- 修回日期: 2018-11-28
- 刊出日期: 2018-12-28

A first-principles study of lithium and sodium storage in two-dimensional graphitic carbon nitride

Guangdong Provincial Key Laboratory of Thermal Management Engineering & Materials, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China

摘要

摘要: 由于氮原子和均匀孔隙的存在，二维石墨氮化碳被认为可用于电池电极材料。作为一种新型的多孔结构，g-C₂N材料在电池电极材料方面应用的研究甚少。本文通过第一性原理计算研究了单层g-C₂N上锂和钠的吸附和存储情况。基于单层g-C₂N的锂离子电池的容量可以达到596 mAh/g（LiC₂N），而相应的钠离子容量只能达到276 mAh/g（NaC₄N₂）。平均锂结合能相对于孤立的锂原子高达2.39 eV，这表明g-C₂N上获得的锂电池容量在循环过程中可能不会持续。通过改变C和N原子之间的比例，在C∶N为5∶1的情况下，平均锂结合能可以降低到1.69 eV，这说明在保持可逆电池容量的同时，循环性能显著改善。所有这些理论计算表明，具有均匀孔隙的石墨碳氮化物可能是一种具有高容量和锂迁移率的电极材料。
- 第一性原理计算 /
- 石墨碳氮化物 /
- 锂和钠的储存
Abstract: Two-dimensional carbon nitride is considered a very good battery electrode material owing to its uniform-size pores and the presence of nitrogen atoms. First-principles calculations were used to investigate the adsorption and storage of lithium and sodium on monolayer g-C₂N. The capacities of lithium and sodium ion batteries for monolayer g-C₂N are 596 (LiC₂N) and 276 (NaC₄N₂) mAh/g, respectively. The average Li binding energy reaches 2.39 eV relative to isolated Li atoms, which suggests that the lithium capacity achieved on g-C₂N might not be sustained during cycling. By varying the ratio of C to N atoms, it is found that the average Li binding energy is reduced to only 1.69 eV for C:N~5:1, indicating a significant improvement in cycling performance while maintaining the reversible capacity. The mobility barrier energies to Li ion diffusion between two layers in bulk structures with AA and AB stacking sequences are 0.25 and 1.23 eV, respectively, indicating that high Li ion conductivity could be achieved in bulk g-C₂N with AA stacking. These calculations demonstrate that graphitic carbon nitride with uniform-size pores can be used as an electrode material with high capacity and high lithium mobility.
- First-principles calculation /
- Graphitic carbon nitride /
- Lithium and sodium storage

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SU Fang-yuan, XIE Li-jing, SUN Guo-hua, et al. Theoretical research progress on the use of graphene in different electrochemical processes[J]. New Carbon Materials, 2016, 31(4):363-377.

Zhang X, Huang X, Xia L, et al. Facile synthesis of flexible and free-standing cotton covered by graphene/MoO₂ for lithium-ions batteries[J]. Ceramics International, 2017, 43(6):4753-4760.

Qiu B, Yin C, Xia Y, et al. Synthesis of three-dimensional nanoporous Li-rich layered cathode oxides for high volumetric and power energy density lithium-ion batteries[J]. ACS Applied Materials & Interfaces, 2017, 9(4):3661-3666.

Ying H, Zhang S, Meng Z, et al. Ultrasmall Sn nanodots embedded inside N-doped carbon microcages as high-performance lithium and sodium ion battery anodes[J]. Journal of Materials Chemistry A, 2017, 5(18):8334-8342.

Dunn B, Kamath H, Tarascon JM. Electrical energy storage for the grid:a battery of choices[J]. Science, 2011, 334(6058):928-935.

WU Jun-xiong, QIN Xian-ying, LIANG Ge-meng, et al. A binder-free web-like silicon-carbon nanofiber-graphene hybrid membrane for use as the anode of a lithium-ion battery[J]. New Carbon Materials, 2016, 31(3):321-327.

Zheng F, Yang Y, Chen Q. High lithium anodic performance of highly nitrogen-doped porous carbon prepared from a metal-organic framework[J]. Nature communications, 2014, 5:5261.

Yoo E, Kim J, Hosono E, et al. Large reversible Li storage of graphene nanosheet families for use in rechargeable lithium ion batteries[J]. Nano letters, 2008, 8(8):2277-2282.

Li G, Li Y, Liu H, et al. Architecture of graphdiyne nanoscale films[J]. Chemical Communications, 2010, 46(19):3256-3258.

Sun C, Searles D J. Lithium storage on graphdiyne predicted by DFT calculations[J]. The Journal of Physical Chemistry C, 2012, 116(50):26222-26226.

Zhang H, Xia Y, Bu H, et al. Graphdiyne:A promising anode material for lithium ion batteries with high capacity and rate capability[J]. Journal of Applied Physics, 2013, 113(4):044309.

Huang C, Zhang S, Liu H, et al. Graphdiyne for high capacity and long-life lithium storage[J]. Nano Energy, 2015, 11:481-489.

Zhang S, Liu H, Huang C, et al. Bulk graphdiyne powder applied for highly efficient lithium storage[J]. Chemical Communications, 2015, 51(10):1834-1837.

Zhang S, Du H, He J, et al. Nitrogen-doped graphdiyne applied for lithium-ion storage[J]. ACS applied materials & interfaces, 2016, 8(13):8467-8473.

Shen W, Wang C, Xu Q, et al. Nitrogen-doping-induced defects of a carbon coating layer facilitate Na-storage in electrode materials[J]. Advanced Energy Materials, 2015, 5(1):982.

Reddy AL, Srivastava A, Gowda SR, et al. Synthesis of nitrogen-doped graphene films for lithium battery application[J]. ACS nano, 2010, 4(11):6337-6342.

Liu D, Fu C, Zhang N, et al. Three-dimensional porous nitrogen doped graphene hydrogel for high energy density supercapacitors[J]. Electrochimica Acta, 2016, 213:291-297.

Wang X, Liu Y, Zhu D, et al. Controllable growth, structure, and low field emission of well-aligned CN_x nanotubes[J]. The Journal of Physical Chemistry B, 2002, 106(9):2186-2190.

Ma C, Shao X, Cao D. Nitrogen-doped graphene nanosheets as anode materials for lithium ion batteries:a first-principles study[J]. Journal of Materials Chemistry, 2012, 22(18):8911-8915.

Li X, Liu J, Zhang Y, et al. High concentration nitrogen doped carbon nanotube anodes with superior Li⁺ storage performance for lithium rechargeable battery application[J]. Journal of Power Sources, 2012, 197:238-245.

Hu T, Sun X, Sun H, et al. Rapid synthesis of nitrogen-doped graphene for a lithium ion battery anode with excellent rate performance and super-long cyclic stability[J]. Physical Chemistry Chemical Physics, 2014, 16(3):1060-1066.

Guo Q, Yang Q, Yi C, et al. Synthesis of carbon nitrides with graphite-like or onion-like lamellar structures via a solvent-free route at low temperatures[J]. Carbon, 2005, 43(7):1386-1391.

Hankel M, Ye D, Wang L, et al. Lithium and sodium storage on graphitic carbon nitride[J]. The Journal of Physical Chemistry C, 2015, 119(38):21921-21927.

Hankel M, Searles DJ. Lithium storage on carbon nitride, graphenylene and inorganic graphenylene[J]. Physical Chemistry Chemical Physics, 2016, 18(21):14205-14215.

Mahmood J, Lee EK, Jung M, et al. Nitrogenated holey two-dimensional structures[J]. Nature communications, 2015, 6:6486-6490.

Payne MC, Teter MP, Allan DC, et al. Iterative minimization techniques for ab initio total-energy calculations:molecular dynamics and conjugate gradients[J]. Reviews of Modern Physics, 1992, 64(4):1045-1097.

Gao J, Yip J, Zhao J, et al. Graphene nucleation on transition metal surface:structure transformation and role of the metal step edge[J]. Journal of the American Chemical Society, 2011, 133(13):5009-5015.

Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18):3865-3870.

Grimme S, Antony J, Ehrlich S, et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu[J]. The Journal of Chemical Physics, 2010, 132(15):154104.

Yu YX. Graphenylene:a promising anode material for lithium-ion batteries with high mobility and storage[J]. Journal of Materials Chemistry A, 2013, 1(43):13559-13566.

Henkelman G, Uberuaga B P, Jónsson H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths[J]. The Journal of Chemical Physics, 2000, 113(22):9901-9904.

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