Solid 3D Li–S Battery Design via Stacking 2D Conductive Microporous Coordination Polymers and Amorphous Li–S Layers

Gao, Guoping; Zheng, Fan; Wang, Lin-Wang

doi:10.1021/acs.chemmater.9b04852

Title: Solid 3D Li–S Battery Design via Stacking 2D Conductive Microporous Coordination Polymers and Amorphous Li–S Layers

Journal Article · 05 February 2020 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.9b04852 · OSTI ID:1782141

^[1];

^[1]; Wang, Lin-Wang ^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division

To make a lithium-sulfur (Li-S) battery practical, not only high gravimetric energy capacity is important, but also high volumetric energy capacity will be required. The currently explored Li-S cathode designs often deploy systems with liquid electrolyte infiltration, hence with relatively low volumetric capacity. In the current study, we theoretically test a compact solid three-dimensional (3D) design (more like a Li-ion battery cathode than a conventional Li-S cathode) consisted of a sandwich structure alternating between the two-dimensional (2D) Mn-hexaaminobenzene-based coordination polymer (2D Mn-HAB-CP) layer and the amorphous Li-S layer. We study the theoretical limits for both its gravimetric and volumetric energy capacity, as well as its structural stability and Li diffusion within the cathode system. To study the Li diffusion within an amorphous system, we also develop a pull-atom molecular dynamics (PA-MD) to calculate the barrier heights of such disordered systems. We reveal the mechanism that determines the Li diffusion in the amorphous layer of the system. Overall, we find such a 3D solid Li-S cathode can be practical, with sufficient large gravimetric and volumetric energy capacity, as well as the Li diffusion constant. It also solves many other common Li-S cathode problems, from Li polysulfide dissolution to electrical insulating, and structure instabilities.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1782141

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 5 Vol. 32; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (50)

Structural Design of Cathodes for Li-S Batteries Pope, Michael A.; Aksay, Ilhan A. Advanced Energy Materials, Vol. 5, Issue 16 https://doi.org/10.1002/aenm.201500124	journal	April 2015
Rational Design of Metal-Organic Framework Derived Hollow NiCo ₂ O ₄ Arrays for Flexible Supercapacitor and Electrocatalysis Guan, Cao; Liu, Ximeng; Ren, Weina Advanced Energy Materials, Vol. 7, Issue 12 https://doi.org/10.1002/aenm.201602391	journal	January 2017
Review on High-Loading and High-Energy Lithium-Sulfur Batteries Peng, Hong-Jie; Huang, Jia-Qi; Cheng, Xin-Bing Advanced Energy Materials, Vol. 7, Issue 24 https://doi.org/10.1002/aenm.201700260	journal	May 2017
Theoretical Investigation of 2D Conductive Microporous Coordination Polymers as Li-S Battery Cathode with Ultrahigh Energy Density Gao, Guoping; Zheng, Fan; Pan, Feng Advanced Energy Materials, Vol. 8, Issue 25 https://doi.org/10.1002/aenm.201801823	journal	July 2018
Zur kinetischen Theorie der Brownschen Molekularbewegung und der Suspensionen von Smoluchowski, M. Annalen der Physik, Vol. 326, Issue 14 https://doi.org/10.1002/andp.19063261405	journal	January 1906
Porous Hollow Carbon@Sulfur Composites for High-Power Lithium-Sulfur Batteries Jayaprakash, N.; Shen, J.; Moganty, Surya S. Angewandte Chemie International Edition, Vol. 50, Issue 26, p. 5904-5908 https://doi.org/10.1002/anie.201100637	journal	May 2011
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Algorithms for constrained molecular dynamics Barth, Eric; Kuczera, Krzysztof; Leimkuhler, Benedict Journal of Computational Chemistry, Vol. 16, Issue 10 https://doi.org/10.1002/jcc.540161003	journal	October 1995
Introduction to the Kinetic Monte Carlo Method Voter, Arthur F. Radiation Effects in Solids https://doi.org/10.1007/978-1-4020-5295-8_1	book	January 2007
Determination of the chemical diffusion coefficient of lithium in LiFePO4 Prosini, P. Solid State Ionics, Vol. 148, Issue 1-2 https://doi.org/10.1016/S0167-2738(02)00134-0	journal	May 2002
Gravimetric and volumetric energy densities of lithium-sulfur batteries Xue, Weijiang; Miao, Lixiao; Qie, Long Current Opinion in Electrochemistry, Vol. 6, Issue 1 https://doi.org/10.1016/j.coelec.2017.10.007	journal	December 2017
The analysis of a plane wave pseudopotential density functional theory code on a GPU machine Jia, Weile; Cao, Zongyan; Wang, Long Computer Physics Communications, Vol. 184, Issue 1 https://doi.org/10.1016/j.cpc.2012.08.002	journal	January 2013
Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines Jia, Weile; Fu, Jiyun; Cao, Zongyan Journal of Computational Physics, Vol. 251 https://doi.org/10.1016/j.jcp.2013.05.005	journal	October 2013
Intercalation of lithium ions into bulk and powder highly oriented pyrolytic graphite NuLi, Yanna; Yang, Jun; Jiang, Zhiyu Journal of Physics and Chemistry of Solids, Vol. 67, Issue 4 https://doi.org/10.1016/j.jpcs.2005.11.003	journal	April 2006
Recent progress in sulfide-based solid electrolytes for Li-ion batteries Liu, D.; Zhu, W.; Feng, Z. Materials Science and Engineering: B, Vol. 213 https://doi.org/10.1016/j.mseb.2016.03.005	journal	November 2016
Lithium diffusion coefficient in amorphous lithium phosphate thin films measured by secondary ion mass spectroscopy with isotope exchange methods Kuwata, Naoaki; Lu, Xiaoli; Miyazaki, Takamichi Solid State Ionics, Vol. 294 https://doi.org/10.1016/j.ssi.2016.06.015	journal	October 2016
Design of Complex Nanomaterials for Energy Storage: Past Success and Future Opportunity Liu, Yayuan; Zhou, Guangmin; Liu, Kai Accounts of Chemical Research, Vol. 50, Issue 12 https://doi.org/10.1021/acs.accounts.7b00450	journal	December 2017
Proton Bulk Diffusion in Cubic Li ₇ La ₃ Zr ₂ O ₁₂ Garnets as Probed by Single X-ray Diffraction Hiebl, C.; Young, D.; Wagner, R. The Journal of Physical Chemistry C, Vol. 123, Issue 2 https://doi.org/10.1021/acs.jpcc.8b10694	journal	December 2018
Unraveling the Operation Mechanisms of Lithium Sulfur Batteries with Ultramicroporous Carbons Yin, Yinghui; Franco, Alejandro A. ACS Applied Energy Materials, Vol. 1, Issue 11 https://doi.org/10.1021/acsaem.8b01159	journal	October 2018
Micro-Macroscopic Coupled Electrode Architecture for High-Energy-Density Lithium–Sulfur Batteries Fang, Ruopian; Zhao, Shiyong; Wang, Da-Wei ACS Applied Energy Materials, Vol. 2, Issue 10 https://doi.org/10.1021/acsaem.9b01389	journal	September 2019
Efficient Encapsulation of Small S _2-4 Molecules in MOF-Derived Flowerlike Nitrogen-Doped Microporous Carbon Nanosheets for High-Performance Li–S Batteries Hong, Xu-Jia; Tang, Xue-Ying; Wei, Qin ACS Applied Materials & Interfaces, Vol. 10, Issue 11 https://doi.org/10.1021/acsami.7b19609	journal	February 2018
Insight into Sulfur Confined in Ultramicroporous Carbon Helen, M.; Diemant, Thomas; Schindler, Stefan ACS Omega, Vol. 3, Issue 9 https://doi.org/10.1021/acsomega.8b01681	journal	September 2018
First Principles Study of the Li₁₀GeP₂S₁₂ Lithium Super Ionic Conductor Material Mo, Yifei; Ong, Shyue Ping; Ceder, Gerbrand Chemistry of Materials, Vol. 24, Issue 1, p. 15-17 https://doi.org/10.1021/cm203303y	journal	December 2011
Effect of Rb and Ta Doping on the Ionic Conductivity and Stability of the Garnet Li _{7+2 x – y} (La _{3– x} Rb _x )(Zr _{2– y} Ta _y )O ₁₂ (0 ≤ x ≤ 0.375, 0 ≤ y ≤ 1) Superionic Conductor: A First Principles Investigation Miara, Lincoln J.; Ong, Shyue Ping; Mo, Yifei Chemistry of Materials, Vol. 25, Issue 15 https://doi.org/10.1021/cm401232r	journal	July 2013
Elemental sulfur Meyer, Beat Chemical Reviews, Vol. 76, Issue 3 https://doi.org/10.1021/cr60301a003	journal	June 1976
Graphene Oxide as a Sulfur Immobilizer in High Performance Lithium/Sulfur Cells Ji, Liwen; Rao, Mumin; Zheng, Haimei Journal of the American Chemical Society, Vol. 133, Issue 46, p. 18522-18525 https://doi.org/10.1021/ja206955k	journal	November 2011
Hexaaminobenzene as a building block for a Family of 2D Coordination Polymers Lahiri, Nabajit; Lotfizadeh, Neda; Tsuchikawa, Ryuichi Journal of the American Chemical Society, Vol. 139, Issue 1 https://doi.org/10.1021/jacs.6b09889	journal	December 2016
Chemistry of Sputter-Deposited Lithium Sulfide Films Klein, Michael J.; Veith, Gabriel M.; Manthiram, Arumugam Journal of the American Chemical Society, Vol. 139, Issue 31 https://doi.org/10.1021/jacs.7b03379	journal	July 2017
Fibrous Hybrid of Graphene and Sulfur Nanocrystals for High-Performance Lithium–Sulfur Batteries Zhou, Guangmin; Yin, Li-Chang; Wang, Da-Wei ACS Nano, Vol. 7, Issue 6 https://doi.org/10.1021/nn401228t	journal	May 2013
Tailoring Porosity in Carbon Nanospheres for Lithium–Sulfur Battery Cathodes He, Guang; Evers, Scott; Liang, Xiao ACS Nano, Vol. 7, Issue 12 https://doi.org/10.1021/nn404439r	journal	November 2013
Conductive porous vanadium nitride/graphene composite as chemical anchor of polysulfides for lithium-sulfur batteries Sun, Zhenhua; Zhang, Jingqi; Yin, Lichang Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14627	journal	March 2017
Enhancing lithium–sulphur battery performance by strongly binding the discharge products on amino-functionalized reduced graphene oxide Wang, Zhiyu; Dong, Yanfeng; Li, Hongjiang Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6002	journal	September 2014
Advances in lithium–sulfur batteries based on multifunctional cathodes and electrolytes Pang, Quan; Liang, Xiao; Kwok, Chun Yuen Nature Energy, Vol. 1, Issue 9 https://doi.org/10.1038/nenergy.2016.132	journal	September 2016
A highly ordered nanostructured carbon–sulphur cathode for lithium–sulphur batteries Ji, Xiulei; Lee, Kyu Tae; Nazar, Linda F. Nature Materials, Vol. 8, Issue 6, p. 500-506 https://doi.org/10.1038/nmat2460	journal	May 2009
Li–O₂ and Li–S batteries with high energy storage Bruce, Peter G.; Freunberger, Stefan A.; Hardwick, Laurence J. Nature Materials, Vol. 11, Issue 1, p. 19-29 https://doi.org/10.1038/nmat3191	journal	January 2012
Robust and conductive two-dimensional metal−organic frameworks with exceptionally high volumetric and areal capacitance Feng, Dawei; Lei, Ting; Lukatskaya, Maria R. Nature Energy, Vol. 3, Issue 1 https://doi.org/10.1038/s41560-017-0044-5	journal	January 2018
Graphene-wrapped chromium-MOF(MIL-101)/sulfur composite for performance improvement of high-rate rechargeable Li–S batteries Zhao, Zhenxia; Wang, Sha; Liang, Rui J. Mater. Chem. A, Vol. 2, Issue 33 https://doi.org/10.1039/C4TA01241K	journal	January 2014
Designing high-energy lithium–sulfur batteries Seh, Zhi Wei; Sun, Yongming; Zhang, Qianfan Chemical Society Reviews, Vol. 45, Issue 20 https://doi.org/10.1039/C5CS00410A	journal	January 2016
Improved Li-ion diffusion and stability of a LiNi _0.5 Mn _1.5 O ₄ cathode through in situ co-doping with dual-metal cations and incorporation of a superionic conductor Liu, Weijie; Shi, Qiang; Qu, Qunting Journal of Materials Chemistry A, Vol. 5, Issue 1 https://doi.org/10.1039/C6TA08891K	journal	January 2017
2D framework C ₂ N as a potential cathode for lithium–sulfur batteries: an ab initio density functional study Wu, Jianbao; Wang, Lin-Wang Journal of Materials Chemistry A, Vol. 6, Issue 7 https://doi.org/10.1039/C7TA10549E	journal	January 2018
Tetragonal Li10GeP2S12 and Li7GePS8 – exploring the Li ion dynamics in LGPS Li electrolytes Kuhn, Alexander; Duppel, Viola; Lotsch, Bettina V. Energy & Environmental Science, Vol. 6, Issue 12 https://doi.org/10.1039/c3ee41728j	journal	January 2013
Theoretical study of Cu–Au nanoalloy clusters using a genetic algorithm Darby, Sarah; Mortimer-Jones, Thomas V.; Johnston, Roy L. The Journal of Chemical Physics, Vol. 116, Issue 4 https://doi.org/10.1063/1.1429658	journal	January 2002
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Net W monolayer: A high-performance electrode material for Li-ion batteries Yu, Song; Rao, Yong-Chao; Li, Shun-Fang Applied Physics Letters, Vol. 112, Issue 5 https://doi.org/10.1063/1.5013617	journal	January 2018
Escaping free-energy minima Laio, A.; Parrinello, M. Proceedings of the National Academy of Sciences, Vol. 99, Issue 20 https://doi.org/10.1073/pnas.202427399	journal	September 2002
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Stochastic Problems in Physics and Astronomy Chandrasekhar, S. Reviews of Modern Physics, Vol. 15, Issue 1 https://doi.org/10.1103/RevModPhys.15.1	journal	January 1943
Quantum States and Diffusion of Lithium Atom Motion on a Graphene Kubota, Yoshiyuki; Ozawa, Nobuki; Nakanishi, Hiroshi Journal of the Physical Society of Japan, Vol. 79, Issue 1 https://doi.org/10.1143/JPSJ.79.014601	journal	January 2010
Electrochemical Lithium Intercalation within Carbonaceous Materials: Intercalation Processes, Surface Film Formation, and Lithium Diffusion Ogumi, Zempachi; Inaba, Minoru Bulletin of the Chemical Society of Japan, Vol. 71, Issue 3 https://doi.org/10.1246/bcsj.71.521	journal	March 1998

Similar Records

Theoretical Investigation of 2D Conductive Microporous Coordination Polymers as Li-S Battery Cathode with Ultrahigh Energy Density

Journal Article · 2018 · Advanced Energy Materials · OSTI ID:1543468

Gao, Guoping; Zheng, Fan; Pan, Feng; +1 more

Dense Graphene Monolith for High Volumetric Energy Density Li-S Batteries

Journal Article · 2018 · Advanced Energy Materials · OSTI ID:1466311

Li, Huan; Tao, Ying; Zhang, Chen; +14 more

A New Lamination and doping Concepts for Enhanced Li – S Battery Performance

Technical Report · 2017 · OSTI ID:1417532

Kumta, Prashant N.; Datta, Moni K.; Velikokhatnyi, Oleg; +2 more

Related Subjects

25 ENERGY STORAGE
diffusion
layers
lithiation

Title: Solid 3D Li–S Battery Design via Stacking 2D Conductive Microporous Coordination Polymers and Amorphous Li–S Layers

Citation Formats

References (50)

Similar Records

Related Subjects