[n]Phenacenes: Promising Organic Anodes for Potassium-Ion Batteries

被引:15
作者
Li, Meng-Hu [1 ,2 ]
Zhang, Si-Yuan [1 ,2 ]
Lv, Hai-Yan [1 ,2 ]
Li, Wen-Jie [1 ]
Lu, Ziheng [1 ]
Yang, Chunlei [1 ]
Zhong, Guo-Hua [1 ]
机构
[1] Chinese Acad Sci, Shenzhen Inst Adv Technol, Shenzhen 100864, Peoples R China
[2] Univ Sci & Technol China, Nano Sci & Technol Inst, Suzhou 215123, Peoples R China
关键词
TOTAL-ENERGY CALCULATIONS; ELECTRONIC-PROPERTIES; LITHIUM BATTERIES; LI; 1ST-PRINCIPLES; PERFORMANCE; INTERCALATION; ALGORITHM; GRAPHITE; POINTS;
D O I
10.1021/acs.jpcc.9b10930
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
As an alternative to Li-ion batteries, K-ion batteries have attracted attention because of the abundant potassium reserves, low prices, and environmental friendliness of K resources. In the present work, using the first-principles calculations, we predict [n]phenacenes as promising intercalation-type anode materials for K-ion batteries that are superior to graphite. [n]Phenacenes have a small volume expansion ratio of <50% and a high theoretical specific capacity of >700 mAh/g during the K intercalation. The electron transfer upon the K intercalation results in a good electrical conductivity and a low average open-circuit voltage. Finally, the low diffusion barrier of K ions in [n]phenacenes implies a rapid charge/discharge rate performance. All these results suggest that aromatic [n]phenacenes are promising anode materials for K-ion batteries.
引用
收藏
页码:6964 / 6970
页数:7
相关论文
共 54 条
  • [1] [Anonymous], 2010, PHYS REV B
  • [2] First-principles prediction of insertion potentials in Li-Mn oxides for secondary Li batteries
    Aydinol, MK
    Ceder, G
    [J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1997, 144 (11) : 3832 - 3835
  • [3] A Comparative First-Principles Study of the Structure, Energetics, and Properties of Li-M (M = Si, Ge, Sn) Alloys
    Chou, Chia-Yun
    Kim, Hyunwoo
    Hwang, Gyeong S.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (40) : 20018 - 20026
  • [4] STRUCTURAL-ANALYSIS OF PICENE, C22H14
    DE, A
    GHOSH, R
    ROYCHOWDHURY, S
    ROYCHOWDHURY, P
    [J]. ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1985, 41 (JUN) : 907 - 909
  • [5] Potassium salts of para-aromatic dicarboxylates as the highly efficient organic anodes for low-cost K-ion batteries
    Deng, Qijiu
    Pei, Jingfang
    Fan, Cong
    Ma, Jing
    Cao, Bei
    Li, Chao
    Jin, Yingdi
    Wang, Liping
    Li, Jingze
    [J]. NANO ENERGY, 2017, 33 : 350 - 355
  • [6] Structures and Formation Energies of LixC6 (x=1-3) and its Homologues for Lithium Rechargeable Batteries
    Doh, Chil-Hoon
    Han, ByungChan
    Jin, Bong-Soo
    Gu, Hal-Bon
    [J]. BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2011, 32 (06) : 2045 - 2050
  • [7] Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods
    Ganesh, P.
    Kim, Jeongnim
    Park, Changwon
    Yoon, Mina
    Reboredo, Fernando A.
    Kent, Paul R. C.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (12) : 5318 - 5323
  • [8] GeSe/BP van der Waals Heterostructures as Promising Anode Materials for Potassium-Ion Batteries
    He, C.
    Zhang, J. H.
    Zhang, W. X.
    Li, T. T.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (09) : 5157 - 5163
  • [9] A climbing image nudged elastic band method for finding saddle points and minimum energy paths
    Henkelman, G
    Uberuaga, BP
    Jónsson, H
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (22) : 9901 - 9904
  • [10] A fast and robust algorithm for Bader decomposition of charge density
    Henkelman, Graeme
    Arnaldsson, Andri
    Jonsson, Hannes
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2006, 36 (03) : 354 - 360