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2018 , Vol. 35 >Issue 6: 735 - 742

DOI: https://doi.org/10.7523/j.issn.2095-6134.2018.06.004

Adsorption and migration of Li-ion in layered SnSe2: a first principle study

  • FANG Lincan ,
  • HAO Kuanrong ,
  • YAN Qingbo ,
  • ZHENG Qingrong
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  • 1 College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China;
    2 School of Physics, University of Chinese Academy of Sciences, Beijing 100049, China

Received date: 2017-09-27

  Revised date: 2017-11-15

  Online published: 2018-11-15

Supported by

Supported by National Basic Research Program (2012CB932900)

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Abstract

The properties of Li-ion adsorption and migration in layered SnSe2 are systematically investigated using the first principle calculations. It is found that the Li atoms are adsorbed strongly on substrate SnSe2, and the binding energy (>3eV) is significantly higher than those on graphene, phosphorene, MoS2, and some other two-dimensional (2D) layered materials. Bader charge analysis reveals that almost the whole charge of 2s electron of the Li atom transfers to substrate SnSe2 and Li exists in the cationic state. The Li-ion migration energy barrier for monolayer SnSe2 is 0.197eV, which is significantly lower than those for graphene, MoS2, and other 2D materials. The average open-circuit voltage of 3.05V is predicted in the monolayer SnSe2-based Li-ion battery. The Li intercalation also leads to a transition from semiconductor to metallic state and gives rise to a good electrical conductivity. These findings provide insights into the Li-ion adsorption properties and migration mechanism in layered transition-metal dichalcogenide.

Key words： SnSe2; Li-ion adsorption; Li-ion migration; first principle calculation

Cite this article

FANG Lincan , HAO Kuanrong , YAN Qingbo , ZHENG Qingrong . Adsorption and migration of Li-ion in layered SnSe2: a first principle study[J]. Journal of University of Chinese Academy of Sciences, 2018 , 35(6) : 735 -742 . DOI: 10.7523/j.issn.2095-6134.2018.06.004

References

[1] Goodenough J B, Park K S. The Li-ion rechargeable battery:a perspective[J]. Journal of the American Chemical Society, 2013, 135(4):1167-1176.
[2] Manthiram A, Fu Y, Yusheng S. In charge of the world:electrochemical energy storage[J]. Journal of Physical Chemistry Letters, 2013, 4(8):1295-1297.
[3] Song K, Seo D H, Jo M R, et al. Tailored oxygen framework of Li4Ti5O12 nanorods for high-power Li ion battery[J]. Journal of Physical Chemistry Letters, 2014, 5(8):1368-1373.
[4] Takamatsu D, Nakatsutsumi T, Mori S, et al. Nanoscale observation of the electronic and local structures of LiCoO2thin film electrode by depth-resolved X-ray absorption spectroscopy[J]. Journal of Physical Chemistry Letters, 2011, 2(20):2511-2514.
[5] Meini S, Elazari R, Rosenman A, et al. The use of Redox mediators for enhancing utilization of Li2S cathodes for advanced Li-S battery systems[J]. Journal of Physical Chemistry Letters, 2014,5(5):915-918.
[6] Idota Y, Kubota T, Matsufuji A, et al. Tin-based amorphous oxide:a high-capacity lithium-ion-storage material[J]. Science, 1997, 276(5317):1395-1397.
[7] Tarascon J M, Armand M. Issues and challenges facing rechargeable lithium batteries[J]. Nature, 2001, 414(6861):359-367.
[8] Oyama N, Tatsuma T, Sato T, et al. Dimercaptan-polyaniline composite electrodes for lithium batteries with high energy density[J]. Nature, 1995, 373(6515):598-600.
[9] Armand M, Tarascon J M. Building better batteries[J]. Nature, 2008, 451(7179):652-657.
[10] Dubal D P, Ayyad O, Ruiz V, et al. Hybrid energy storage:the merging of battery and supercapacitor chemistries[J]. Chemical Society Reviews, 2015, 44:1777-1790.
[11] Simon P, Gogotsi Y, Dunn B. Where Do Batteries end and supercapacitors begin[J]. Science Magazine, 2014, 343(6176):1210-1211.
[12] Arico A S, Bruce P, Scrosati B, et al. Nanostructured materials for advanced energy conversion and storage devices[J]. Nature Materials, 2005, 4:366-377.
[13] Dahn J R, Zheng T, Liu Y, et al. Mechanisms for lithium insertion in carbonaceous materials[J]. Science, 1995, 270(5236):590-593.
[14] Winter M, Besenhard J O, Spahr M E, et al. Insertion electrode materials for rechargeable lithium batteries[J]. Advance Materials, 1998, 10(10):725-763.
[15] Fang W Z, Zhang L C, Yan Q B, et al. Effects of strain on mechanical and electronic properties of SnSe and SnS auxetic materials[J]. Journal of University of Chinese Academy of Sciences, 2017, 34(1):8-14.
[16] Kang Y, Gong Y J, Hu Z J, et al. Plasmonic hot electron enhanced MoS2 photocatalysis in hydrogen evolution[J]. Nanoscale, 2015, 7:4482-4488.
[17] Kang Y, Najmaei S, Liu Z, et al. Plasmonic hot electron induced structural phase transition in a MoS2 Monolayer[J]. Advanced Materials. 2014, 26(37), 6467-6471.
[18] Peigney A, Laurent Ch, Flahaut E, et al. Specific surface area of carbon nanotubes and bundles of carbon nanotubes[J]. Carbon, 2001, 39(4):507-514.
[19] Novoselov K S, Geim A K, Jiang D, et al. Electric field effect in atomically thin carbon films[J]. Science, 2004, 306(5696):666-669.
[20] Trushin M, Schliemann J. Minimum Electrical and thermal conductivity of graphene:a quasiclassical approach[J]. Physical Review Letters, 2007, 99(21):216602.
[21] Allen M J, Tung V C, Kaner R B. Honeycomb carbon:a review of graphene[J]. Chemical Reviews, 2010, 110(1):132-145.
[22] Khantha M, Cordero N A, Molina L M, et al. Interaction of lithium with graphene:an ab initio study[J]. Physical Review B, 2004, 70(12):125422.
[23] Fan X F, Zheng W T, Kuo J L. Adsorption and diffusion of Li on pristine and defective graphene[J]. ACS Applied Materials & Interfaces, 2012, 4(5):2432-2438.
[24] Liu Y, I V L, Liu M J, et al. Feasibility of lithium storage on graphene and its derivatives[J]. Journal of Physical Chemistry Letters, 2013, 4(10):1737-1742.
[25] Jing Y, Zhou Z, Cabrera C R, et al. Graphene, inorganic graphene analogs and their composites for lithium ion batteries[J]. Journal of Materials Chemistry A, 2014, 2:12104-12122.
[26] Wan W, W H D. First-Principles Investigation of adsorption and diffusion of ions on pristine, defective and B-doped Graphene[J]. Materials, 2015, 8(9):6163-6178.
[27] Lee S K, Rana K, Ahn J H. Graphene films for flexible organic and energy storage devices[J]. Journal of Physical Chemistry Letters, 2013, 4(5):831-841.
[28] Li Y F, Wu D H, Zhou Z, et al. Enhanced Li adsorption and diffusion on MoS2 zigzag nanoribbons by edge effects:a computational study[J]. Journal of Physical Chemistry Letters, 2012, 3(16):2221-2227.
[29] Ding S, Zhang D, Chen J S, et al. Facile synthesis of hierarchical Mo S2 microspheres composed of few-layered nanosheets and their lithium storage properties[J]. Nanoscale, 2012, 4:95-98.
[30] Du G, Guo Z, Wang S, Zeng R, et al. Superior stability and high capacity of restacked molybdenum disulfide as anode material for lithium ion batteries[J]. Chemical Communication, 2010, 46:1106-1108.
[31] Hwang H, Kim H, Cho J. MoS2 Nanoplates consisting of disordered graphene-like layers for high rate lithium battery anode materials[J]. Nano Letters, 2011, 11(11):4826-4830.
[32] Liu H, Su D, Zhou R, et al. Highly ordered mesoporous MoS2 with expanded spacing of the (002) crystal plane for ultrafast lithium ion storage[J]. Advanced Energy Materials, 2012, 2(8):970-975.
[33] Julien C, Saikh S I, Nazri G A. Electrochemical studies of disordered MoS2 as cathode material in lithium batteries[J]. Material Science and Engineering B, 1992, 15(1):73-77.
[34] Gen C G, Wei X L, Wang D, et al. Pristine and defect-containing phosphorene as promising anode materials for rechargeable Li batteries[J]. Journal of Materials Chemistry A, 2015, 3:11246-11252.
[35] Yao Q S, Huang C X, Yuan Y B, et al.Theoretical prediction of phosphorene and nanoribbons as fast-charging Li ion battery anode materials[J]. Journal of Physical Chemistry C, 2015, 119(12):6923-6928.
[36] Li W J, Chou S L, Wang J Z, et al. Simply mixed commercial red phosphorus and carbon nanotube composite with exceptionally reversible sodium-ion storage[J]. Nano Letters, 2013, 13(11):5480-5484.
[37] Liu H, Neal A T, Zhu Z, et al. Phosphorene:an unexplored 2D semiconductor with a high hole mobility[J]. ACS Nano, 2014, 8(4):4033-4041.
[38] Li W F, Yang Y M, Zhang G, et al. Ultrafast and directional diffusion of lithium in phosphorene for high-performance lithium-ion battery[J]. Nano Letters, 2015, 15(3):1691-1697.
[39] Zhang R Q, Wu X J, Yang J L. Blockage of ultrafast and directional diffusion of Li atoms on phosphorene with intrinsic defects[J]. Nanoscale, 2016, 8, 4001-4006.
[40] Karmakar S, Chowdhury C, Datta A. Two-dimensional group IV monochalcogenides:anode materials for Li-ion batteries[J]. Journal of Physical Chemistry C, 2016, 120(27):14522-14530.
[41] Im H S, Lim Y R, Cho Y J, et al. Germanium and Tin Sele nide nanocrystals for high-capacity lithium ion batteries:comparative phase conversion of germanium and tin[J]. Journal of Physical Chemistry C, 2014, 118(38):21884-21888.
[42] Kim Y J, Kim Y L, Park Y, et al. SnSe alloy as a promising anode material for Na-ion batteries[J]. Chemical Communications, 2015, 51:50-53.
[43] Zhu Z, Guan J, Liu D, et al. Designing isoelectronic counterparts to layered group V semiconductors[J]. ACS Nano, 2015, 9(8):8284-8290.
[44] Gomes L C, Carvalho A. Phosphorene analogues:isoelectronic two-dimensional group-IV monochalcogenides with orthorhombic structure[J]. Physical Review B, 2015, 92(8):085406.
[45] Zhuo L H, Wu Y Q, Wang L Y, et al. One-step hydrothermal synthesis of SnS2/graphene composites as anode material for highly efficient rechargeable lithium ion batteries[J]. RSC Advances, 2012, 2:5084.
[46] Shi J, Shi W, Jin W, et al. Diffusion of lithium in α-Sn and β-Sn as anode materials for lithium ion batteries[J]. International Journal of Electrochemical Science, 2015, 10:4793-4800.
[47] Gao P, Wang L P, Zhang Y, et al. High-resolution tracking asymmetric lithium insertion and extraction and local structure ordering in SnS2[J]. Nano Letters, 2016, 16(9):5582-5588.
[48] Huang Y C, Ling H Y, Chen X, et al. SnS2 nanotubes:a promising candidate for theanode material for lithium ion batteries[J]. RSC Advances, 2015, 5:32505-32510.
[49] Kresse G, Furthmuller J. Efficienct iterative schemes for initio total-energy calculations using a plane-wave basis set[J]. Physical Review B, 1996, 54(16):11169.
[50] Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B:Condensed Matter Mater. Phys, 1999, 59(3):1758.
[51] Vanderbilt D. Soft Self-consistent pseudopotentials in a generalized eigenvalue formalism[J]. Physical Review B:Condensed Matter Mater. Phys, 1990, 41(11):7892.
[52] Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18):3865.
[53] Henkelman G, Jónsson H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points[J]. Journal of Chemistry Physical, 2000, 113(22):9978-9985.
[54] Sanville E, Kenny S D, Smith R, et al. Improved grid-based algorithm for bader charge allocation[J]. Journal of Computational Chemistry, 2007, 28(5):899-908.
[55] Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction[J]. Computer& Chemistry, 2006, 27(15):1787-1799.
[56] Jing Y, Zhou Z, Cabrera C R, et al. Metallic VS2 monolayer:a promising 2D anode material for lithium ion batteries[J]. Journal of Physical Chemistry C, 2013, 117(48):25409-25413.
[57] Yan W, Richards W D, Ong S P, et al. Design principles for solid-state lithium superionic conductors[J]. Nature Materials, 2015, 14:1026-1031.
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