All roads lead to Rome: Sodiation of different-stacked SnS2

Ma, Zhongtao; Yao, Zhenpeng; Cheng, Yingchun; Zhang, Xuyang; Guo, Bingkun; Lyu, Yingchun; Wang, Peng; Li, Qianqian; Wang, Hongtao; Nie, Anmin; Aspuru-Guzik, Alán

doi:10.1016/j.nanoen.2019.104276

Title: All roads lead to Rome: Sodiation of different-stacked SnS₂

Journal Article · Fri Nov 08 00:00:00 EST 2019 · Nano Energy

DOI:https://doi.org/10.1016/j.nanoen.2019.104276· OSTI ID:1801861

Ma, Zhongtao ^[1]; Yao, Zhenpeng ^[2];

^[3]; Zhang, Xuyang ^[3]; Guo, Bingkun ^[1]; Lyu, Yingchun ^[1]; Wang, Peng ^[1]; Li, Qianqian ^[1]; Wang, Hongtao ^[4]; Nie, Anmin ^[1]; Aspuru-Guzik, Alán ^[5]

Shanghai University (China)
Harvard University, Cambridge, MA (United States); University of Toronto, ON (Canada)
Nanjing Technical University (China)
Zhejiang University, Hangzhou (China)
Harvard University, Cambridge, MA (United States); University of Toronto, ON (Canada); Vector Institute for Artificial Intelligence, Toronto (Canada); Canadian Institute for Advanced Research (CIFAR), Toronto (Canada)

Structural symmetry variations of two-dimensional materials may significantly affect their reaction process and kinetics with alkali ions. Here, SnS₂ with different structural symmetry is used as the target to be comparatively investigated the phase transition pathway and ionic diffusion upon (de)sodiation in sodium-ion batteries using in situ transmission electron microscopy and ex situ x-ray photoelectron spectroscopy in combination with first-principles calculations. Different intermediate phases, AA1 NaSnS₂ for trigonal SnS₂ and AB1 NaSnS₂ for hexagonal SnS₂, are observed after sodium ions fully occupy all Oh sites. While the coming conversion/alloying reaction processes are relatively similar. The AA1/AB1 NaSnS₂ sequentially transits to SnS, β-Sn and Na₁₅Sn₄ phases starting from T_d sites of SnS₂ being held. Reversible reactions occur among SnS, Na₁₅Sn₄ and Na₂S_m (2<8) in following cycles. Here our works provide a deep understanding of the ionic diffusion and electrochemical reaction mechanisms for two-dimensional materials with different symmetry, and offer some guidance for the design of the high energy two-dimensional electrode materials.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Canada Foundation for Innovation; Government of Ontario; University of Toronto; National Natural Science Foundation of China (NSFC); Shanghai Institutions of Higher Learning; Shanghai Youth Top-Notch Talent Program

Grant/Contract Number:: SC0008688; 11702165; 51702207

OSTI ID:: 1801861

Alternate ID(s):: OSTI ID: 1580536

Journal Information:: Nano Energy, Vol. 67, Issue C; ISSN 2211-2855

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 15 works

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References (54)

Generating derivative structures at a fixed concentration Hart, Gus L. W.; Nelson, Lance J.; Forcade, Rodney W. Computational Materials Science, Vol. 59 https://doi.org/10.1016/j.commatsci.2012.02.015	journal	June 2012
Electrochemical Na Insertion and Solid Electrolyte Interphase for Hard-Carbon Electrodes and Application to Na-Ion Batteries Komaba, Shinichi; Murata, Wataru; Ishikawa, Toru Advanced Functional Materials, Vol. 21, Issue 20 https://doi.org/10.1002/adfm.201100854	journal	August 2011
Na ₂ S-Carbon Nanotube Fabric Electrodes for Room-Temperature Sodium-Sulfur Batteries Yu, Xingwen; Manthiram, Arumugam Chemistry - A European Journal, Vol. 21, Issue 11 https://doi.org/10.1002/chem.201405344	journal	January 2015
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
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
Self-Assembled Framework Formed During Lithiation of SnS ₂ Nanoplates Revealed by in Situ Electron Microscopy Yin, Kuibo; Zhang, Minghao; Hood, Zachary D. Accounts of Chemical Research, Vol. 50, Issue 7 https://doi.org/10.1021/acs.accounts.7b00086	journal	July 2017
Electronic bandgap measurements of SnS2 polytypes Acharya, S.; Srivastava, O. N. Physica Status Solidi (a), Vol. 56, Issue 1 https://doi.org/10.1002/pssa.2210560147	journal	November 1979
Refinement of SnS ₂ polytypes 2 H , 4 H and 18 R Pałosz, B.; Steurer, W.; Schulz, H. Acta Crystallographica Section B Structural Science, Vol. 46, Issue 4 https://doi.org/10.1107/S0108768189012577	journal	August 1990
Systematic investigation of the Binder's role in the electrochemical performance of tin sulfide electrodes in SIBs Ma, Zhongtao; Lyu, Yingchun; Yang, Hangsheng Journal of Power Sources, Vol. 401 https://doi.org/10.1016/j.jpowsour.2018.08.081	journal	October 2018
One-pot synthesis of three-dimensional SnS2 hierarchitectures as anode material for lithium-ion batteries Wu, Qiong; Jiao, Lifang; Du, Juan Journal of Power Sources, Vol. 239 https://doi.org/10.1016/j.jpowsour.2013.03.062	journal	October 2013
Approaching chemical accuracy with density functional calculations: Diatomic energy corrections Grindy, Scott; Meredig, Bryce; Kirklin, Scott Physical Review B, Vol. 87, Issue 7 https://doi.org/10.1103/PhysRevB.87.075150	journal	February 2013
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
In Situ XPS Investigation of Transformations at Crystallographically Oriented MoS ₂ Interfaces Kondekar, Neha P.; Boebinger, Matthew G.; Woods, Eric V. ACS Applied Materials & Interfaces, Vol. 9, Issue 37 https://doi.org/10.1021/acsami.7b10230	journal	March 2017
Electron-Beam Induced Transformations of Layered Tin Dichalcogenides Sutter, E.; Huang, Y.; Komsa, H. -P. Nano Letters, Vol. 16, Issue 7 https://doi.org/10.1021/acs.nanolett.6b01541	journal	June 2016
Investigating the Energy Storage Mechanism of SnS ₂ -rGO Composite Anode for Advanced Na-Ion Batteries Ma, Chuze; Xu, Jing; Alvarado, Judith Chemistry of Materials, Vol. 27, Issue 16 https://doi.org/10.1021/acs.chemmater.5b01984	journal	August 2015
Atmospheric Pressure Chemical Vapor Deposition of Tin Sulfides (SnS, Sn ₂ S ₃ , and SnS ₂ ) on Glass Price, Louise S.; Parkin, Ivan P.; Hardy, Amanda M. E. Chemistry of Materials, Vol. 11, Issue 7 https://doi.org/10.1021/cm990005z	journal	July 1999
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
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
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115104	journal	March 2012
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
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
Few-Layered SnS ₂ on Few-Layered Reduced Graphene Oxide as Na-Ion Battery Anode with Ultralong Cycle Life and Superior Rate Capability Zhang, Yandong; Zhu, Peiyi; Huang, Liliang Advanced Functional Materials, Vol. 25, Issue 3 https://doi.org/10.1002/adfm.201402833	journal	November 2014
In Situ -Formed Li ₂ S in Lithiated Graphite Electrodes for Lithium–Sulfur Batteries Fu, Yongzhu; Zu, Chenxi; Manthiram, Arumugam Journal of the American Chemical Society, Vol. 135, Issue 48 https://doi.org/10.1021/ja409705u	journal	November 2013
XRD, XPS and Sn NMR study of tin sulfides obtained by using chemical vapor transport methods Cruz, M.; Morales, J.; Espinos, J. P. Journal of Solid State Chemistry, Vol. 175, Issue 2 https://doi.org/10.1016/S0022-4596(03)00329-3	journal	November 2003
First-principles study of van der Waals interactions in MoS ₂ and MoO ₃ Peelaers, H.; Van de Walle, C. G. Journal of Physics: Condensed Matter, Vol. 26, Issue 30 https://doi.org/10.1088/0953-8984/26/30/305502	journal	July 2014
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
Intermediate phases in sodium intercalation into MoS2 nanosheets and their implications for sodium-ion batteries Li, Qianqian; Yao, Zhenpeng; Wu, Jinsong Nano Energy, Vol. 38 https://doi.org/10.1016/j.nanoen.2017.05.055	journal	August 2017
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
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
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
Advances and Challenges in Metal Sulfides/Selenides for Next-Generation Rechargeable Sodium-Ion Batteries Hu, Zhe; Liu, Qiannan; Chou, Shu-Lei Advanced Materials, Vol. 29, Issue 48 https://doi.org/10.1002/adma.201700606	journal	June 2017
Synchrotron XPS evidence for Fe ²⁺ -S and Fe ³⁺ -S surface species on pyrite fracture-surfaces, and their 3D electronic states Nesbitt, H. W.; Scaini, M.; Höchst, H. American Mineralogist, Vol. 85, Issue 5-6 https://doi.org/10.2138/am-2000-5-628	journal	May 2000
Structural polytypism of SnS2 Mitchell, Richard S.; Fujiki, Yoshinori; Ishizawa, Yoshio Nature, Vol. 247, Issue 5442 https://doi.org/10.1038/247537a0	journal	February 1974
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Revealing the Effects of Electrode Crystallographic Orientation on Battery Electrochemistry via the Anisotropic Lithiation and Sodiation of ReS ₂ Li, Qianqian; Xu, Yaobin; Yao, Zhenpeng ACS Nano, Vol. 12, Issue 8 https://doi.org/10.1021/acsnano.8b02203	journal	July 2018
Redox reaction of Sn-polyacrylate electrodes in aprotic Na cell Komaba, Shinichi; Matsuura, Yuta; Ishikawa, Toru Electrochemistry Communications, Vol. 21 https://doi.org/10.1016/j.elecom.2012.05.017	journal	July 2012
In-situ TEM investigation of MoS2 upon alkali metal intercalation Huang, Qianming; Wang, Lifen; Xu, Zhi Science China Chemistry, Vol. 61, Issue 2 https://doi.org/10.1007/s11426-017-9128-0	journal	November 2017
Layered SnS ₂ -Reduced Graphene Oxide Composite - A High-Capacity, High-Rate, and Long-Cycle Life Sodium-Ion Battery Anode Material Qu, Baihua; Ma, Chuze; Ji, Ge Advanced Materials, Vol. 26, Issue 23 https://doi.org/10.1002/adma.201306314	journal	March 2014
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Confining SnS2 Ultrathin Nanosheets in Hollow Carbon Nanostructures for Efficient Capacitive Sodium Storage Liu, Yuhan; Yu, Xin-Yao; Fang, Yongjin Joule, Vol. 2, Issue 4 https://doi.org/10.1016/j.joule.2018.01.004	journal	April 2018
Lithium insertion mechanism in ${SnS}_{2}$ Lefebvre-Devos, I.; Olivier-Fourcade, J.; Jumas, J. C. Physical Review B, Vol. 61, Issue 4 https://doi.org/10.1103/PhysRevB.61.3110	journal	January 2000
Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides Aydinol, M. K.; Kohan, A. F.; Ceder, G. Physical Review B, Vol. 56, Issue 3 https://doi.org/10.1103/PhysRevB.56.1354	journal	July 1997
Atomic visualization of a non-equilibrium sodiation pathway in copper sulfide Park, Jae Yeol; Kim, Sung Joo; Chang, Joon Ha Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03322-9	journal	March 2018
Size-controlled hydrothermal synthesis of SnS2 nanoparticles with high performance in visible light-driven photocatalytic degradation of aqueous methyl orange Zhang, Yong Cai; Du, Zhen Ni; Li, Kun Wei Separation and Purification Technology, Vol. 81, Issue 1 https://doi.org/10.1016/j.seppur.2011.07.016	journal	September 2011
Towards a Safe Lithium-Sulfur Battery with a Flame-Inhibiting Electrolyte and a Sulfur-Based Composite Cathode Wang, Jiulin; Lin, Fengjiao; Jia, Hao Angewandte Chemie International Edition, Vol. 53, Issue 38 https://doi.org/10.1002/anie.201405157	journal	July 2014
Towards greener and more sustainable batteries for electrical energy storage Larcher, D.; Tarascon, J-M. Nature Chemistry, Vol. 7, Issue 1 https://doi.org/10.1038/nchem.2085	journal	November 2014
In situ TEM observing structural transitions of MoS ₂ upon sodium insertion and extraction Zhang, Liqiang; Tang, Yushu; Wang, Yuecun RSC Advances, Vol. 6, Issue 98 https://doi.org/10.1039/C6RA18188K	journal	January 2016
Discharge/charge reaction mechanism of a pyrite-type FeS 2 cathode for sodium secondary batteries Kitajou, Ayuko; Yamaguchi, Junpei; Hara, Satoshi Journal of Power Sources, Vol. 247 https://doi.org/10.1016/j.jpowsour.2013.08.123	journal	February 2014
Oxidation energies of transition metal oxides within the $GGA + U$ framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
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
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
HAADF study of Au-Pt core-shell bimetallic nanoparticles Garcia-Gutierrez, D.; Gutierrez-Wing, C.; Miki-Yoshida, M. Applied Physics A, Vol. 79, Issue 3 https://doi.org/10.1007/s00339-004-2600-7	journal	August 2004
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
XPS of sulphide mineral surfaces: metal-deficient, polysulphides, defects and elemental sulphur Smart, Roger St. C.; Skinner, William M.; Gerson, Andrea R. Surface and Interface Analysis, Vol. 28, Issue 1 https://doi.org/10.1002/(SICI)1096-9918(199908)28:1<101::AID-SIA627>3.0.CO;2-0	journal	August 1999

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25 ENERGY STORAGE
stacking sequence
tin disulfide
sodium-ion battery
in situ transmission electron microscopy
first-principle calculations

Title: All roads lead to Rome: Sodiation of different-stacked SnS2

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References (54)

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Title: All roads lead to Rome: Sodiation of different-stacked SnS₂