Antisite occupation induced single anionic redox chemistry and structural stabilization of layered sodium chromium sulfide

Shadike, Zulipiya; Zhou, Yong -Ning; Chen, Lan -Li; Wu, Qu; Yue, Ji -Li; Zhang, Nian; Gu, Lin; Liu, Xiaosong; Shi, Si -Qi; Fu, Zheng -Wen

doi:10.1038/s41467-017-00677-3

Title: Antisite occupation induced single anionic redox chemistry and structural stabilization of layered sodium chromium sulfide

Journal Article · Wed Aug 30 00:00:00 EDT 2017 · Nature Communications

DOI:https://doi.org/10.1038/s41467-017-00677-3· OSTI ID:1377061

Shadike, Zulipiya ^[1]; Zhou, Yong -Ning ^[2]; Chen, Lan -Li ^[3]; Wu, Qu ^[3]; Yue, Ji -Li ^[2]; Zhang, Nian ^[4]; Gu, Lin ^[4]; Liu, Xiaosong ^[4]; Shi, Si -Qi ^[3]; Fu, Zheng -Wen ^[2]

Fudan Univ., Shanghai (People's Republic of China); Brookhaven National Lab. (BNL), Upton, NY (United States)
Fudan Univ., Shanghai (People's Republic of China)
Shanghai Univ., Shanghai (People's Republic of China)
Chinese Academy of Sciences, Beijing (People's Republic of China)

The intercalation compounds with various electrochemically active or inactive elements in the layered structure have been the subject of increasing interest due to their high capacities, good reversibility, simple structures and ease of synthesis. However, their reversible intercalation/deintercalation redox chemistries in all previous compounds involve a single cationic redox reaction or a cumulative cationic and anionic redox reaction. Here we report an anionic redox only chemistry and structural stabilization of layered sodium chromium sulfide. It is discovered that sulfur in sodium chromium sulfide is electrochemical active undergoing oxidation/reduction of sulfur rather than chromium. Significantly, sodium ions can successfully move out and into without changing its lattice parameter c, which is explained in terms of the occurrence of chromium/sodium vacancy antisite during desodiation and sodiation processes. Here, our present work not only enriches the electrochemistry of layered intercalation compounds, but also extends the scope of investigation on high-capacity electrodes.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source

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

Grant/Contract Number:: SC00112704

OSTI ID:: 1377061

Report Number(s):: BNL-114211-2017-JA; R&D Project: MA453MAEA; VT1201000

Journal Information:: Nature Communications, Vol. 8, Issue 1; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 68 works

Citation information provided by
Web of Science

References (57)

Reversible anionic redox chemistry in high-capacity layered-oxide electrodes Sathiya, M.; Rousse, G.; Ramesha, K. Nature Materials, Vol. 12, Issue 9 https://doi.org/10.1038/nmat3699	journal	July 2013
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
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
Atomic insight into electrochemical inactivity of lithium chromate (LiCrO2): Irreversible migration of chromium into lithium layers in surface regions Lyu, Yingchun; Ben, Liubin; Sun, Yang Journal of Power Sources, Vol. 273 https://doi.org/10.1016/j.jpowsour.2014.09.082	journal	January 2015
Lithium Batteries and Cathode Materials Whittingham, M. Stanley Chemical Reviews, Vol. 104, Issue 10, p. 4271-4302 https://doi.org/10.1021/cr020731c	journal	October 2004
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
Crystallographic Evidence for the Formation of a Continuous Series of Mixed Crystals between NiO and LiNiO ₂ Wulff, H.; Rao, M. Mohan; Scholz, F. Chemistry of Materials, Vol. 15, Issue 4 https://doi.org/10.1021/cm020584z	journal	February 2003
The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials Seo, Dong-Hwa; Lee, Jinhyuk; Urban, Alexander Nature Chemistry, Vol. 8, Issue 7 https://doi.org/10.1038/nchem.2524	journal	May 2016
Phase transition behavior of NaCrO2 during sodium extraction studied by synchrotron-based X-ray diffraction and absorption spectroscopy Zhou, Yong-Ning; Ding, Jing-Jing; Nam, Kyung-Wan Journal of Materials Chemistry A, Vol. 1, Issue 37 https://doi.org/10.1039/c3ta12282d	journal	January 2013
Serial Ionic Exchange for the Synthesis of Multishelled Copper Sulfide Hollow Spheres Xiong, Shenglin; Zeng, Hua Chun Angewandte Chemie International Edition, Vol. 51, Issue 4 https://doi.org/10.1002/anie.201106826	journal	December 2011
Comparative electrochemical sodium insertion/extraction behavior in layered NaxVS2 and NaxTiS2 Lee, Eungje; Sahgong, SunHye; Johnson, Christopher S. Electrochimica Acta, Vol. 143 https://doi.org/10.1016/j.electacta.2014.08.032	journal	October 2014
Anionic redox processes for electrochemical devices Grimaud, A.; Hong, W. T.; Shao-Horn, Y. Nature Materials, Vol. 15, Issue 2 https://doi.org/10.1038/nmat4551	journal	January 2016
Understanding the Roles of Anionic Redox and Oxygen Release during Electrochemical Cycling of Lithium-Rich Layered Li ₄ FeSbO ₆ McCalla, Eric; Sougrati, Moulay Tahar; Rousse, Gwenaelle Journal of the American Chemical Society, Vol. 137, Issue 14 https://doi.org/10.1021/jacs.5b01424	journal	April 2015
A band model for the electronic and magnetic structure of NaCrS ₂ Sebilleau, D.; Guo, G. Y.; Temmerman, W. M. Journal of Physics: Condensed Matter, Vol. 1, Issue 33 https://doi.org/10.1088/0953-8984/1/33/008	journal	August 1989
Multiple Redox Modes in the Reversible Lithiation of High-Capacity, Peierls-Distorted Vanadium Sulfide Britto, Sylvia; Leskes, Michal; Hua, Xiao Journal of the American Chemical Society, Vol. 137, Issue 26 https://doi.org/10.1021/jacs.5b03395	journal	June 2015
Origin of voltage decay in high-capacity layered oxide electrodes Sathiya, M.; Abakumov, A. M.; Foix, D. Nature Materials, Vol. 14, Issue 2 https://doi.org/10.1038/nmat4137	journal	December 2014
Investigation of CoS2-based thin films as model catalysts for the oxygen reduction reaction Zhu, L.; Susac, D.; Teo, M. Journal of Catalysis, Vol. 258, Issue 1 https://doi.org/10.1016/j.jcat.2008.06.016	journal	August 2008
A Review on Li-S Batteries as a High Efficiency Rechargeable Lithium Battery Barghamadi, Marzieh; Kapoor, Ajay; Wen, Cuie Journal of The Electrochemical Society, Vol. 160, Issue 8 https://doi.org/10.1149/2.096308jes	journal	January 2013
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries McCalla, E.; Abakumov, A. M.; Saubanere, M. Science, Vol. 350, Issue 6267 https://doi.org/10.1126/science.aac8260	journal	December 2015
Locating redox couples in the layered sulfides with application to Cu[Cr2]S4 Goodenough, John B.; Kim, Youngsik Journal of Solid State Chemistry, Vol. 182, Issue 10 https://doi.org/10.1016/j.jssc.2009.08.005	journal	October 2009
Studies on red-emitting Cr3+ doped barium aluminate phosphor obtained by combustion process Singh, Vijay; Chakradhar, R. P. S.; Rao, J. L. Materials Chemistry and Physics, Vol. 111, Issue 1 https://doi.org/10.1016/j.matchemphys.2008.03.033	journal	September 2008
Surface Oxidation of Pyrite as a Function of pH Bonnissel-Gissinger, Pascale; Alnot, Marc; Ehrhardt, Jean-Jacques Environmental Science & Technology, Vol. 32, Issue 19 https://doi.org/10.1021/es980213c	journal	October 1998
Direct Observation of Sulfur Radicals as Reaction Media in Lithium Sulfur Batteries Wang, Qiang; Zheng, Jianming; Walter, Eric Journal of The Electrochemical Society, Vol. 162, Issue 3 https://doi.org/10.1149/2.0851503jes	journal	December 2014
Thermally activated spin fluctuations in stoichiometric LiCoO $_{2}$ clarified by electron paramagnetic resonance and muon-spin rotation and relaxation measurements Mukai, Kazuhiko; Aoki, Yoshifumi; Andreica, Daniel Physical Review B, Vol. 89, Issue 9 https://doi.org/10.1103/PhysRevB.89.094406	journal	March 2014
Ultimate Limits to Intercalation Reactions for Lithium Batteries Whittingham, M. Stanley Chemical Reviews, Vol. 114, Issue 23 https://doi.org/10.1021/cr5003003	journal	October 2014
Exploring reversible oxidation of oxygen in a manganese oxide Du, Ke; Zhu, Jinyou; Hu, Guorong Energy & Environmental Science, Vol. 9, Issue 8 https://doi.org/10.1039/C6EE01367H	journal	January 2016
New Insight into Structural Evolution in Layered NaCrO ₂ during Electrochemical Sodium Extraction Kubota, Kei; Ikeuchi, Issei; Nakayama, Tetsuri The Journal of Physical Chemistry C, Vol. 119, Issue 1 https://doi.org/10.1021/jp5105888	journal	December 2014
Research Development on Sodium-Ion Batteries Yabuuchi, Naoaki; Kubota, Kei; Dahbi, Mouad Chemical Reviews, Vol. 114, Issue 23 https://doi.org/10.1021/cr500192f	journal	October 2014
Electrochemistry of Pyrite-Based Cathodes for Ambient Temperature Lithium Batteries Fong, Rosamaría Journal of The Electrochemical Society, Vol. 136, Issue 11 https://doi.org/10.1149/1.2096426	journal	January 1989
Access to M[sup 3+]/M[sup 2+] Redox Couples in Layered LiMS[sub 2] Sulfides (M=Ti, V, Cr) as Anodes for Li-Ion Battery Kim, Youngsik; Park, Kyu-sung; Song, Sang-hoon Journal of The Electrochemical Society, Vol. 156, Issue 8 https://doi.org/10.1149/1.3151856	journal	January 2009
Lithium-ion rechargeable batteries with LiCoO2 and carbon electrodes: the LiCoO2/C system Ozawa, K. Solid State Ionics, Vol. 69, Issue 3-4 https://doi.org/10.1016/0167-2738(94)90411-1	journal	August 1994
New Insight into the Atomic Structure of Electrochemically Delithiated O3-Li _{(1– x )} CoO ₂ (0 ≤ x ≤ 0.5) Nanoparticles Lu, Xia; Sun, Yang; Jian, Zelang Nano Letters, Vol. 12, Issue 12 https://doi.org/10.1021/nl303036e	journal	February 2012
Charge-compensation in 3d-transition-metal-oxide intercalation cathodes through the generation of localized electron holes on oxygen Luo, Kun; Roberts, Matthew R.; Hao, Rong Nature Chemistry, Vol. 8, Issue 7 https://doi.org/10.1038/nchem.2471	journal	March 2016
Influence of the synthesis route on the electrochemical properties of LiNi0.425Mn0.425Co0.15O2 Tran, N.; Croguennec, L.; Jordy, C. Solid State Ionics, Vol. 176, Issue 17-18 https://doi.org/10.1016/j.ssi.2005.04.039	journal	May 2005
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
Photoemission and magnetic effects in NaCrS ₂ Hughes, H. P.; Parke, A. W.; Williams, R. H. Journal of Physics C: Solid State Physics, Vol. 14, Issue 35 https://doi.org/10.1088/0022-3719/14/35/003	journal	December 1981
Mössbauer 57Fe isomer shift as a measure of valence in mixed-valence iron sulfides Goodenough, John B.; Fatseas, G. A. Journal of Solid State Chemistry, Vol. 41, Issue 1 https://doi.org/10.1016/0022-4596(82)90028-7	journal	January 1982
Factors that affect Li mobility in layered lithium transition metal oxides Kang, Kisuk; Ceder, Gerbrand Physical Review B, Vol. 74, Issue 9 https://doi.org/10.1103/PhysRevB.74.094105	journal	September 2006
Electronic structures and charge transfer in lithium and mercury intercalated titanium disulfides Moreau, P.; Ouvrard, G.; Gressier, P. Journal of Physics and Chemistry of Solids, Vol. 57, Issue 6-8 https://doi.org/10.1016/0022-3697(95)00408-4	journal	June 1996
Anion–Cation Redox Competition and the Formation of New Compounds in Highly Covalent Systems Rouxel, Jean Chemistry - A European Journal, Vol. 2, Issue 9 https://doi.org/10.1002/chem.19960020904	journal	September 1996
Structural characterization of delithiated LiVO2 de Picciotto, L. A.; Thackeray, M. M.; David, W. I. F. Materials Research Bulletin, Vol. 19, Issue 11 https://doi.org/10.1016/0025-5408(84)90264-2	journal	November 1984
Magnetism of layered chromium sulfides $M$ CrS $_{2}$ ( $M = Li$ , Na, K, Ag, and Au): A first-principles study Ushakov, A. V.; Kukusta, D. A.; Yaresko, A. N. Physical Review B, Vol. 87, Issue 1 https://doi.org/10.1103/PhysRevB.87.014418	journal	January 2013
Novel lithium insertion material of LiCo1/3Ni1/3Mn1/3O2 for advanced lithium-ion batteries Yabuuchi, Naoaki; Ohzuku, Tsutomu Journal of Power Sources, Vol. 119-121 https://doi.org/10.1016/S0378-7753(03)00173-3	journal	June 2003
Topochemical reactions of LixNbO2 Kumada, Nobuhiro; Muramatu, Suguru; Muto, Fumio Journal of Solid State Chemistry, Vol. 73, Issue 1 https://doi.org/10.1016/0022-4596(88)90050-3	journal	March 1988
Detection of sulphur and polysulphides on electrochemically oxidized pyrite surfaces by X-ray photoelectron spectroscopy and Raman spectroscopy Mycroft, J. R.; Bancroft, G. M.; McIntyre, N. S. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 292, Issue 1-2 https://doi.org/10.1016/0022-0728(90)87332-E	journal	October 1990
Discrete Li-occupation versus pseudo-continuous Na-occupation and their relationship with structural change behaviors in Fe2(MoO4)3 Yue, Ji-Li; Zhou, Yong-Ning; Shi, Si-Qi Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep08810	journal	March 2015
EPR, optical absorption and luminescence studies of Cr3+-doped antimony phosphate glasses De Vicente, F. S.; Santos, F. A.; Simões, B. S. Optical Materials, Vol. 38 https://doi.org/10.1016/j.optmat.2014.10.012	journal	December 2014
Operating through oxygen Delmas, Claude Nature Chemistry, Vol. 8, Issue 7 https://doi.org/10.1038/nchem.2558	journal	June 2016
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
Tuning charge–discharge induced unit cell breathing in layer-structured cathode materials for lithium-ion batteries Zhou, Yong-Ning; Ma, Jun; Hu, Enyuan Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6381	journal	November 2014
Lithium Batteries and Cathode Materials Whittingham, M. Stanley ChemInform, Vol. 35, Issue 50 https://doi.org/10.1002/chin.200450266	journal	December 2004
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Serial Ionic Exchange for the Synthesis of Multishelled Copper Sulfide Hollow Spheres Xiong, Shenglin; Zeng, Hua Chun Angewandte Chemie, Vol. 124, Issue 4 https://doi.org/10.1002/ange.201106826	journal	December 2011
X-Ray Band Spectra and Electronic Structure of Ti $S_{2}$ Fischer, David W. Physical Review B, Vol. 8, Issue 8 https://doi.org/10.1103/physrevb.8.3576	journal	October 1973
Sulfur K -Edge X-Ray-Absorption Study of the Charge Transfer upon Lithium Intercalation into Titanium Disulfide Wu, Z. Y.; Ouvrard, G.; Lemaux, S. Physical Review Letters, Vol. 77, Issue 10 https://doi.org/10.1103/physrevlett.77.2101	journal	September 1996

Cited By (14)

Oxygen Defect Modulated Titanium Niobium Oxide on Graphene Arrays: An Open-Door for High-Performance 1.4 V Symmetric Supercapacitor in Acidic Aqueous Electrolyte Zhang, Xiyue; Deng, Shengjue; Zeng, Yinxiang Advanced Functional Materials, Vol. 28, Issue 44 https://doi.org/10.1002/adfm.201805618	journal	September 2018
Impact of High Valence State Cation Ti/Ta Surface Doping on the Stabilization of Spinel LiNi _0.5 Mn _1.5 O ₄ Cathode Materials: A Systematic Density Functional Theory Investigation Chen, Yuyang; Ben, Liubin; Chen, Bin Advanced Materials Interfaces, Vol. 5, Issue 12 https://doi.org/10.1002/admi.201800077	journal	April 2018
KCrS ₂ Cathode with Considerable Cyclability and High Rate Performance: The First K ⁺ Stoichiometric Layered Compound for Potassium-Ion Batteries Naveen, Nirmalesh; Park, Woon Bae; Singh, Satendra Pal Small, Vol. 14, Issue 49 https://doi.org/10.1002/smll.201803495	journal	October 2018
Anionic redox reaction in layered NaCr2/3Ti1/3S2 through electron holes formation and dimerization of S–S Wang, Tian; Ren, Guo-Xi; Shadike, Zulipiya Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12310-6	journal	October 2019
Exploring the bottlenecks of anionic redox in Li-rich layered sulfides Saha, Sujoy; Assat, Gaurav; Sougrati, Moulay Tahar Nature Energy, Vol. 4, Issue 11 https://doi.org/10.1038/s41560-019-0493-0	journal	November 2019
Porous NaV ₃ (PO ₄ ) ₃ /C nanocomposite anode with superior Na-storage performance for sodium-ion batteries Wan, Xin; Luo, Dongxue; Lei, Ping Inorganic Chemistry Frontiers, Vol. 6, Issue 2 https://doi.org/10.1039/c8qi01334a	journal	January 2019
Atomic insight into the structural transformation and anionic/cationic redox reactions of VS ₂ nanosheets in sodium-ion batteries Wang, Dashuai; Zhao, Yingying; Lian, Ruqian Journal of Materials Chemistry A, Vol. 6, Issue 33 https://doi.org/10.1039/c8ta05396k	journal	January 2018
Atomistic understanding of structural evolution, ion transport and oxygen stability in layered NaFeO ₂ Gao, Yurui; Wang, Zhaoxiang; Lu, Gang Journal of Materials Chemistry A, Vol. 7, Issue 6 https://doi.org/10.1039/c8ta10767j	journal	January 2019
DFT calculations of the synergistic effect of λ-MnO ₂ /graphene composites for electrochemical adsorption of lithium ions Zhang, Huixin; Du, Xiao; Ding, Shengqi Physical Chemistry Chemical Physics, Vol. 21, Issue 15 https://doi.org/10.1039/c9cp00714h	journal	January 2019
Atomistic insights into the screening and role of oxygen in enhancing the Li ⁺ conductivity of Li ₇ P ₃ S _11−x O _x solid-state electrolytes Liu, Hanghui; Yang, Zhenhua; Wang, Qun Physical Chemistry Chemical Physics, Vol. 21, Issue 48 https://doi.org/10.1039/c9cp05329h	journal	January 2019
Comparative study on the electronic structures and redox reactions in LiCrX ₂ and NaCrX ₂ (X = O and S) He, Yuewen; Shi, Xiaohong; Zheng, Meiying RSC Advances, Vol. 9, Issue 63 https://doi.org/10.1039/c9ra08224g	journal	January 2019
Single metal atoms regulated flexibly by a 2D InSe substrate for CO ₂ reduction electrocatalysts Zhao, Chen-Xu; Zhang, Guo-Xu; Gao, Wang Journal of Materials Chemistry A, Vol. 7, Issue 14 https://doi.org/10.1039/c9ta00627c	journal	January 2019
Atomically tailoring vacancy defects in FeF _2.2 (OH) _0.8 toward ultra-high rate and long-life Li/Na-ion batteries Wang, Qun; Yang, Zhenhua; Liu, Hanghui Journal of Materials Chemistry A, Vol. 7, Issue 23 https://doi.org/10.1039/c9ta02649e	journal	January 2019
Review on anionic redox in sodium-ion batteries Xu, Hang; Guo, Shaohua; Zhou, Haoshen Journal of Materials Chemistry A, Vol. 7, Issue 41 https://doi.org/10.1039/c9ta06389g	journal	January 2019

Similar Records

On the irreversible sodiation of tin disulfide

Journal Article · Tue Oct 06 00:00:00 EDT 2020 · Nano Energy · OSTI ID:1377061

Wang, Xiuzhen; Yao, Z.; Hwang, Sooyeon; +6 more

Na-Ion Intercalation and Charge Storage Mechanism in Two-Dimensional Vanadium Carbide

Journal Article · Fri Jul 14 00:00:00 EDT 2017 · Advanced Energy Materials · OSTI ID:1377061

Bak, Seong -Min; Qiao, Ruimin; Yang, W.; +6 more

Controlling Covalency and Anion Redox Potentials through Anion Substitution in Li-Rich Chalcogenides

Journal Article · Wed Dec 30 00:00:00 EST 2020 · Chemistry of Materials · OSTI ID:1377061

Martinolich, Andrew J.; Zak, Joshua J.; Agyeman-Budu, David N.; +7 more

Related Subjects

25 ENERGY STORAGE
National Synchrotron Light Source

Title: Antisite occupation induced single anionic redox chemistry and structural stabilization of layered sodium chromium sulfide

Citation Formats

References (57)

Cited By (14)

Similar Records

Related Subjects