Expanded lithiation of titanium disulfide: Reaction kinetics of multi-step conversion reaction

Fu, Maosen; Yao, Zhenpeng; Ma, Xiao; Dong, Hui; Sun, Ke; Hwang, Sooyeon; Hu, Enyuan; Gan, Hong; Yao, Yan; Stach, Eric A.; Wolverton, Chris; Su, Dong

doi:10.1016/j.nanoen.2019.103882

Title: Expanded lithiation of titanium disulfide: Reaction kinetics of multi-step conversion reaction

Journal Article · 05 July 2019 · Nano Energy

DOI: https://doi.org/10.1016/j.nanoen.2019.103882 · OSTI ID:1557705

Fu, Maosen ^[1]; Yao, Zhenpeng ^[2]; Ma, Xiao ^[3]; Dong, Hui ^[4]; Sun, Ke ^[5]; Hwang, Sooyeon ^[5]; Hu, Enyuan ^[5]; Gan, Hong ^[5]; Yao, Yan ^[4]; Stach, Eric A. ^[6]; Wolverton, Chris ^[7];

^[5]

Northwestern Polytechnical Univ., Xi'an (People's Republic of China); Brookhaven National Lab. (BNL), Upton, NY (United States)
Northwestern Univ., Evanston, IL (United States); Harvard Univ., Cambridge, MA (United States)
Northwestern Polytechnical Univ., Xi'an (People's Republic of China)
Univ. of Houston, Houston, TX (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Univ. of Pennsylvania, Philadelphia, PA (United States)
Northwestern Univ., Evanston, IL (United States)

Phase evolution during a thorough Li ion's insertion of electrode materials governs their battery performance during charge and discharge. Here we investigated the lithiation pathway of titanium disulfide using in situ TEM combined with synchrotron-based pair distribution function measurement and first-principles calculations. A 2D intercalation reaction proceeds along with a transition from van der Waals interaction between Ti-S slabs to the covalent bonding of S-Li-S, with no symmetry broken. Further lithiation triggers unconventionally multiple step conversion reactions as proved: LiTiS₂→TiS→Ti₂S→Ti. The conversion reaction pathway is also verified in fully discharged sample in coin-cell. Here, the expanded conversion chemistry is supposed to increase the capacity of TiS₂ electrode and downgrade the cyclability, whereas the existence of intermediate phases shows the promise of improving the reversibility with a successful control of the state of charge.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012704

OSTI ID:: 1557705

Report Number(s):: BNL--211912-2019-JAAM

Journal Information:: Nano Energy, Journal Name: Nano Energy Journal Issue: C Vol. 63; ISSN 2211-2855

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (55)

Origin of Fracture-Resistance to Large Volume Change in Cu-Substituted Co ₃ O ₄ Electrodes Liu, Heguang; Li, Qianqian; Yao, Zhenpeng Advanced Materials, Vol. 30, Issue 4 https://doi.org/10.1002/adma.201704851	journal	December 2017
Atomic-Scale Monitoring of Electrode Materials in Lithium-Ion Batteries using In Situ Transmission Electron Microscopy Shang, Tongtong; Wen, Yuren; Xiao, Dongdong Advanced Energy Materials, Vol. 7, Issue 23 https://doi.org/10.1002/aenm.201700709	journal	October 2017
The hydrated intercalation complexes of the layered disulfides Whittingham, M. Stanley Materials Research Bulletin, Vol. 9, Issue 12 https://doi.org/10.1016/0025-5408(74)90162-7	journal	December 1974
Lithium ordering in LixTiS2: A superlattice structure for Li0.33TiS2 Hallak, H. A.; Lee, P. A. Solid State Communications, Vol. 47, Issue 6 https://doi.org/10.1016/0038-1098(83)91077-3	journal	August 1983
Omega phase in materials Sikka, S. K.; Vohra, Y. K.; Chidambaram, R. Progress in Materials Science, Vol. 27, Issue 3-4 https://doi.org/10.1016/0079-6425(82)90002-0	journal	January 1982
Titanium disulphide as a cathode material in lithium batteries — a review Frazer, E. J.; Phang, S. Journal of Power Sources, Vol. 6, Issue 4 https://doi.org/10.1016/0378-7753(81)80035-3	journal	January 1981
In Situ Transmission Electron Microscopy for Energy Applications Li, Jing; Johnson, Grayson; Zhang, Sen Joule, Vol. 3, Issue 1 https://doi.org/10.1016/j.joule.2018.12.007	journal	January 2019
In situ lithiation of TiS2 enabled by spontaneous decomposition of Li3N Yersak, Tom A.; Trevey, James E.; Lee, Se-Hee Journal of Power Sources, Vol. 196, Issue 22 https://doi.org/10.1016/j.jpowsour.2011.07.059	journal	November 2011
Radiation damage in the TEM and SEM Egerton, R. F.; Li, P.; Malac, M. Micron, Vol. 35, Issue 6 https://doi.org/10.1016/j.micron.2004.02.003	journal	August 2004
Engineering nano-composite Li4Ti5O12 anodes via scanning electron-probe fabrication Su, Dong; Wang, Feng; Ma, Chao Nano Energy, Vol. 2, Issue 3 https://doi.org/10.1016/j.nanoen.2012.10.009	journal	May 2013
In situ atomic-scale observation of reversible sodium ions migration in layered metal dichalcogenide SnS2 nanostructures Gao, Peng; Zhang, Yu-Yang; Wang, Liping Nano Energy, Vol. 32 https://doi.org/10.1016/j.nanoen.2016.12.051	journal	February 2017
Dynamic imaging of metastable reaction pathways in lithiated cobalt oxide electrodes Li, Qianqian; Wu, Jinsong; Yao, Zhenpeng Nano Energy, Vol. 44 https://doi.org/10.1016/j.nanoen.2017.11.052	journal	February 2018
Revealing the Conversion Mechanism of Transition Metal Oxide Electrodes during Lithiation from First-Principles Yao, Zhenpeng; Kim, Soo; Aykol, Muratahan Chemistry of Materials, Vol. 29, Issue 21 https://doi.org/10.1021/acs.chemmater.7b02058	journal	October 2017
Electrochemical Reaction in Single Layer MoS ₂ : Nanopores Opened Atom by Atom Feng, J.; Liu, K.; Graf, M. Nano Letters, Vol. 15, Issue 5 https://doi.org/10.1021/acs.nanolett.5b00768	journal	April 2015
High-Resolution Tracking Asymmetric Lithium Insertion and Extraction and Local Structure Ordering in SnS ₂ Gao, Peng; Wang, Liping; Zhang, Yu-Yang Nano Letters, Vol. 16, Issue 9 https://doi.org/10.1021/acs.nanolett.6b02136	journal	August 2016
Kinetically-Driven Phase Transformation during Lithiation in Copper Sulfide Nanoflakes He, Kai; Yao, Zhenpeng; Hwang, Sooyeon Nano Letters, Vol. 17, Issue 9 https://doi.org/10.1021/acs.nanolett.7b02694	journal	August 2017
Layered TiS ₂ Positive Electrode for Mg Batteries Sun, Xiaoqi; Bonnick, Patrick; Nazar, Linda F. ACS Energy Letters, Vol. 1, Issue 1 https://doi.org/10.1021/acsenergylett.6b00145	journal	June 2016
Phase Transformations in TiS ₂ during K Intercalation Tian, Bingbing; Tang, Wei; Leng, Kai ACS Energy Letters, Vol. 2, Issue 8 https://doi.org/10.1021/acsenergylett.7b00529	journal	July 2017
Kinetic Phase Evolution of Spinel Cobalt Oxide during Lithiation Li, Jing; He, Kai; Meng, Qingping ACS Nano, Vol. 10, Issue 10 https://doi.org/10.1021/acsnano.6b04958	journal	September 2016
Multistep Lithiation of Tin Sulfide: An Investigation Using in Situ Electron Microscopy Hwang, Sooyeon; Yao, Zhenpeng; Zhang, Lei ACS Nano, Vol. 12, Issue 4 https://doi.org/10.1021/acsnano.8b00758	journal	March 2018
First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon Chan, Maria K. Y.; Wolverton, C.; Greeley, Jeffrey P. Journal of the American Chemical Society, Vol. 134, Issue 35 https://doi.org/10.1021/ja301766z	journal	August 2012
In Situ Visualization of Lithium Ion Intercalation into MoS ₂ Single Crystals using Differential Optical Microscopy with Atomic Layer Resolution Azhagurajan, Mukkannan; Kajita, Tetsuya; Itoh, Takashi Journal of the American Chemical Society, Vol. 138, Issue 10 https://doi.org/10.1021/jacs.5b11849	journal	March 2016
Nonequilibrium Structural Dynamics of Nanoparticles in LiNi _1/2 Mn _3/2 O ₄ Cathode under Operando Conditions Singer, Andrej; Ulvestad, Andrew; Cho, Hyung-Man Nano Letters, Vol. 14, Issue 9 https://doi.org/10.1021/nl502332b	journal	August 2014
In Situ Observation of Divergent Phase Transformations in Individual Sulfide Nanocrystals McDowell, Matthew T.; Lu, Zhenda; Koski, Kristie J. Nano Letters, Vol. 15, Issue 2 https://doi.org/10.1021/nl504436m	journal	January 2015
Asynchronous Crystal Cell Expansion during Lithiation of K ⁺ -Stabilized α-MnO ₂ Yuan, Yifei; Nie, Anmin; Odegard, Gregory M. Nano Letters, Vol. 15, Issue 5 https://doi.org/10.1021/nl5048913	journal	April 2015
Sodiation via Heterogeneous Disproportionation in FeF ₂ Electrodes for Sodium-Ion Batteries He, Kai; Zhou, Yongning; Gao, Peng ACS Nano, Vol. 8, Issue 7 https://doi.org/10.1021/nn502284y	journal	June 2014
Origin of the Phase Transition in Lithiated Molybdenum Disulfide Cheng, Yingchun; Nie, Anmin; Zhang, Qingyun ACS Nano, Vol. 8, Issue 11 https://doi.org/10.1021/nn505668c	journal	November 2014
Building better batteries Armand, M.; Tarascon, J.-M. Nature, Vol. 451, Issue 7179, p. 652-657 https://doi.org/10.1038/451652a	journal	February 2008
Artificial charge-modulationin atomic-scale perovskite titanate superlattices Ohtomo, A.; Muller, D. A.; Grazul, J. L. Nature, Vol. 419, Issue 6905 https://doi.org/10.1038/nature00977	journal	September 2002
Understanding materials challenges for rechargeable ion batteries with in situ transmission electron microscopy Yuan, Yifei; Amine, Khalil; Lu, Jun Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15806	journal	August 2017
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
Fast kinetics of magnesium monochloride cations in interlayer-expanded titanium disulfide for magnesium rechargeable batteries Yoo, Hyun Deog; Liang, Yanliang; Dong, Hui Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00431-9	journal	August 2017
High energy-density and reversibility of iron fluoride cathode enabled via an intercalation-extrusion reaction Fan, Xiulin; Hu, Enyuan; Ji, Xiao Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04476-2	journal	June 2018
High phase-purity 1T′-MoS2- and 1T′-MoSe2-layered crystals Yu, Yifu; Nam, Gwang-Hyeon; He, Qiyuan Nature Chemistry, Vol. 10, Issue 6 https://doi.org/10.1038/s41557-018-0035-6	journal	April 2018
Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox Zhan, Chun; Yao, Zhenpeng; Lu, Jun Nature Energy, Vol. 2, Issue 12 https://doi.org/10.1038/s41560-017-0043-6	journal	December 2017
Evolution of redox couples in Li- and Mn-rich cathode materials and mitigation of voltage fade by reducing oxygen release Hu, Enyuan; Yu, Xiqian; Lin, Ruoqian Nature Energy, Vol. 3, Issue 8 https://doi.org/10.1038/s41560-018-0207-z	journal	July 2018
Direct Studies on the Lithium-Storage Mechanism of Molybdenum Disulfide Su, Qingmei; Wang, Shixin; Feng, Miao Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-07648-0	journal	August 2017
High-voltage positive electrode materials for lithium-ion batteries Li, Wangda; Song, Bohang; Manthiram, Arumugam Chemical Society Reviews, Vol. 46, Issue 10 https://doi.org/10.1039/C6CS00875E	journal	January 2017
A long cycle-life and high safety Na ⁺ /Mg ²⁺ hybrid-ion battery built by using a TiS ₂ derived titanium sulfide cathode Bian, Xiaofei; Gao, Yu; Fu, Qiang Journal of Materials Chemistry A, Vol. 5, Issue 2 https://doi.org/10.1039/C6TA08505A	journal	January 2017
Metal dichalcogenide nanosheets: preparation, properties and applications Huang, Xiao; Zeng, Zhiyuan; Zhang, Hua Chemical Society Reviews, Vol. 42, Issue 5, p. 1934-1946 https://doi.org/10.1039/c2cs35387c	journal	January 2013
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Algorithm for generating derivative structures Hart, Gus L. W.; Forcade, Rodney W. Physical Review B, Vol. 77, Issue 22 https://doi.org/10.1103/PhysRevB.77.224115	journal	June 2008
First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in Li x CoO 2 Wolverton, C.; Zunger, Alex Physical Review Letters, Vol. 81, Issue 3 https://doi.org/10.1103/PhysRevLett.81.606	journal	July 1998
Novel γ -Phase of Titanium Metal at Megabar Pressures Vohra, Yogesh K.; Spencer, Philemon T. Physical Review Letters, Vol. 86, Issue 14 https://doi.org/10.1103/PhysRevLett.86.3068	journal	April 2001
PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions Juhás, P.; Davis, T.; Farrow, C. L. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813005190	journal	March 2013
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
Interplay of cation and anion redox in Li ₄ Mn ₂ O ₅ cathode material and prediction of improved Li ₄ (Mn,M) ₂ O ₅ electrodes for Li-ion batteries Yao, Zhenpeng; Kim, Soo; He, Jiangang Science Advances, Vol. 4, Issue 5 https://doi.org/10.1126/sciadv.aao6754	journal	May 2018
In Situ Observation of the Electrochemical Lithiation of a Single SnO₂ Nanowire Electrode Huang, J. Y.; Zhong, L.; Wang, C. M. Science, Vol. 330, Issue 6010, p. 1515-1520 https://doi.org/10.1126/science.1195628	journal	December 2010
Capturing metastable structures during high-rate cycling of LiFePO4 nanoparticle electrodes Liu, H.; Strobridge, F. C.; Borkiewicz, O. J. Science, Vol. 344, Issue 6191 https://doi.org/10.1126/science.1252817	journal	June 2014
Electrical Energy Storage and Intercalation Chemistry Whittingham, M. S. Science, Vol. 192, Issue 4244 https://doi.org/10.1126/science.192.4244.1126	journal	June 1976
The nanoscale circuitry of battery electrodes Zhu, Changbao; Usiskin, Robert E.; Yu, Yan Science, Vol. 358, Issue 6369 https://doi.org/10.1126/science.aao2808	journal	December 2017
The Role of Ternary Phases in Cathode Reactions Whittingham, M. Stanley Journal of The Electrochemical Society, Vol. 123, Issue 3 https://doi.org/10.1149/1.2132817	journal	January 1976
The High-Temperature Transformation from 1T- to 3R-LixTiS2 (x = 0.7, 0.9) as Observed in situ with Neutron Powder Diffraction Wiedemann, Dennis; Nakhal, Suliman; Senyshyn, Anatoliy Zeitschrift für Physikalische Chemie, Vol. 229, Issue 9 https://doi.org/10.1515/zpch-2014-0659	journal	January 2015

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Title: Expanded lithiation of titanium disulfide: Reaction kinetics of multi-step conversion reaction

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