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    Energy Conversion and Storage; Energy and Charge Transport

    First-Principles Studies of Li Nucleation on Graphene
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    † ‡ § †Department of Materials Science and Nanoengineering, ‡Department of Chemistry, and §Smalley Institute for Nanoscale Science and Technology, Rice University, Houston, Texas 77005, United States
    *E-mail: [email protected]
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2014, 5, 7, 1225–1229
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    https://doi.org/10.1021/jz500199d
    Published March 18, 2014
    Copyright © 2014 American Chemical Society
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    Abstract

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    We study the Li clustering process on graphene and obtain the geometry, nucleation barrier, and electronic structure of the clusters using first-principles calculations. We estimate the concentration-dependent nucleation barrier for Li on graphene. While the nucleation occurs more readily with increasing Li concentration, possibly leading to the dendrite formation and failure of the Li-ion battery, the existence of the barrier delays nucleation and may allow Li storage on graphene. Our electronic structure and charge transfer analyses reveal how the fully ionized Li adatoms transform to metallic Li during the cluster growth on graphene.

    Copyright © 2014 American Chemical Society

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    Calculations of the interaction energy of two Li atoms on graphene as a function of their separation, relative energies of various configurations of Li clusters on graphene with n = 3–5, and GW band structure of LiC6. This material is available free of charge via the Internet at http://pubs.acs.org.

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    64. Divya G. Ladha. A review on density functional theory–based study on two-dimensional materials used in batteries. Materials Today Chemistry 2019, 11 , 94-111. https://doi.org/10.1016/j.mtchem.2018.10.006
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    71. Jianhua Liu, Libo Zhang, Lei Xu. Theoretical prediction of borophene monolayer as anode materials for high-performance lithium-ion batteries. Ionics 2018, 24 (6) , 1603-1615. https://doi.org/10.1007/s11581-017-2345-x
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    73. Jianhua Liu, Cheng Zhang, Lei Xu, Shaohua Ju. Borophene as a promising anode material for sodium-ion batteries with high capacity and high rate capability using DFT. RSC Advances 2018, 8 (32) , 17773-17785. https://doi.org/10.1039/C8RA01942H
    74. S. Woo, S. Hemmatiyan, T. D. Morrison, K. D. D. Rathnayaka, I. F. Lyuksyutov, D. G. Naugle. Temperature-dependent transport properties of graphene decorated by alkali metal adatoms (Li, K). Applied Physics Letters 2017, 111 (26) https://doi.org/10.1063/1.5001080
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    81. Yang Guang-Min, Liang Zhi-Cong, Huang Hai-Hua, , . The first-principle calculation on the Li cluster adsorbed on graphene. Acta Physica Sinica 2017, 66 (5) , 057301. https://doi.org/10.7498/aps.66.057301
    82. Mengting Jin, L. C. Yu, W. M. Shi, J. G. Deng, Y. N. Zhang. Enhanced Absorption and Diffusion Properties of Lithium on B,N,VC-decorated Graphene. Scientific Reports 2016, 6 (1) https://doi.org/10.1038/srep37911
    83. Babita Rani, V.K. Jindal, Keya Dharamvir. Energetics of a Li Atom adsorbed on B/N doped graphene with monovacancy. Journal of Solid State Chemistry 2016, 240 , 67-75. https://doi.org/10.1016/j.jssc.2016.05.014
    84. H.R. Jiang, Ziheng Lu, M.C. Wu, Francesco Ciucci, T.S. Zhao. Borophene: A promising anode material offering high specific capacity and high rate capability for lithium-ion batteries. Nano Energy 2016, 23 , 97-104. https://doi.org/10.1016/j.nanoen.2016.03.013
    85. Srdjan Stavrić, Milivoj Belić, Željko Šljivančanin. Planar versus three-dimensional growth of metal nanostructures at graphene. Carbon 2016, 96 , 216-222. https://doi.org/10.1016/j.carbon.2015.09.062
    86. Guangmin Yang, Xiaofeng Fan, Zhicong Liang, Qiang Xu, Weitao Zheng. Density functional theory study of Li binding to graphene. RSC Advances 2016, 6 (32) , 26540-26545. https://doi.org/10.1039/C6RA00101G
    87. Lina Bai, Haitao Yin, Xitian Zhang. Energy storage performance of V n+1 C n monolayer as electrode material studied by first-principles calculations. RSC Advances 2016, 6 (60) , 54999-55006. https://doi.org/10.1039/C6RA04034A
    88. Liujiang Zhou, Z. F. Hou, Bo Gao, Thomas Frauenheim. Doped graphenes as anodes with large capacity for lithium-ion batteries. Journal of Materials Chemistry A 2016, 4 (35) , 13407-13413. https://doi.org/10.1039/C6TA04350J
    89. Malgorzata Aleksandrzak, Ewa Mijowska. Graphene and Its Derivatives for Energy Storage. 2015, 191-224. https://doi.org/10.1002/9781119131816.ch6
    90. Jian Zhou, Shunhong Zhang, Qian Wang, Yoshiyuki Kawazoe, Puru Jena. Self-assembly of metal atoms (Na, K, Ca) on graphene. Nanoscale 2015, 7 (6) , 2352-2359. https://doi.org/10.1039/C4NR05990E
    91. B. P. Vinayan, Nele I. Schwarzburger, Maximilian Fichtner. Synthesis of a nitrogen rich (2D–1D) hybrid carbon nanomaterial using a MnO 2 nanorod template for high performance Li-ion battery applications. Journal of Materials Chemistry A 2015, 3 (13) , 6810-6818. https://doi.org/10.1039/C4TA05642F
    92. C.B. Robledo, M. Otero, G. Luque, O. Cámara, D. Barraco, M.I. Rojas, E.P.M. Leiva. First-principles studies of lithium storage in reduced graphite oxide. Electrochimica Acta 2014, 140 , 232-237. https://doi.org/10.1016/j.electacta.2014.07.013
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    Cite this: J. Phys. Chem. Lett. 2014, 5, 7, 1225–1229
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    https://doi.org/10.1021/jz500199d
    Published March 18, 2014
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