Unravelling the Nature of the Intrinsic Complex Structure of Binary‐Phase Na‐Layered Oxides

Paidi, Anil K.; Park, Woon Bae; Ramakrishnan, Prakash; Lee, Seong‐Hun; Lee, Jin‐Woong; Lee, Kug‐Seung; Ahn, Hyungju; Liu, Tongchao; Gim, Jihyeon; Avdeev, Maxim; Pyo, Myoungho; Sohn, Jung Inn; Amine, Khalil; Sohn, Kee‐Sun; Shin, Tae Joo; Ahn, Docheon; Lu, Jun

doi:10.1002/adma.202202137

Unravelling the Nature of the Intrinsic Complex Structure of Binary‐Phase Na‐Layered Oxides

Journal Article · Mon Jun 06 00:00:00 EDT 2022 · Advanced Materials

DOI:https://doi.org/10.1002/adma.202202137· OSTI ID:1871239

Paidi, Anil K. ^[1]; Park, Woon Bae ^[2]; Ramakrishnan, Prakash ^[3]; Lee, Seong‐Hun ^[4]; Lee, Jin‐Woong ^[5]; Lee, Kug‐Seung ^[1]; Ahn, Hyungju ^[1]; Liu, Tongchao ^[6]; Gim, Jihyeon ^[6]; Avdeev, Maxim ^[7]; Pyo, Myoungho ^[2]; Sohn, Jung Inn ^[3]; Amine, Khalil ^[6]; Sohn, Kee‐Sun ^[5]; Shin, Tae Joo ^[4]; Ahn, Docheon ^[1]; ^[6]

Beamline Division PLS‐II Pohang Accelerator Laboratory (PAL) Pohang 37673 Republic of Korea
Department of Printed Electronics Engineering Sunchon National University Chonnam 57922 Republic of Korea
Division of Physics and Semiconductor Science Dongguk University 30, Pildong‐ro 1gil, Jung‐gu Seoul 04620 Republic of Korea
Graduate School of Semiconductor Materials and Devices Engineering &, UNIST Central Research Facilities Ulsan 44919 Republic of Korea
Faculty of Nanotechnology and Advanced Materials Engineering Sejong University Seoul 05006 Republic of Korea
Electrochemical Energy Storage Department Chemical Sciences and Engineering Division Argonne National Laboratory Lemont IL 60439 USA
Australian Nuclear Science and Technology Organization (ANSTO) New Illawarra Road Lucas Heights New South Wales 2234 Australia

Abstract

The layered sodium transition metal oxide, NaTMO ₂ (TM = transition metal), with a binary or ternary phases has displayed outstanding electrochemical performance as a new class of strategy cathode materials for sodium‐ion batteries (SIBs). Herein, an in‐depth phase analysis of developed Na _{1− x} TMO ₂ cathode materials, Na _0.76 Ni _0.20 Fe _0.40 Mn _0.40 O ₂ with P2‐ and O3‐type phases (NFMO‐P2/O3) is offered. Structural visualization on an atomic scale is also provided and the following findings are unveiled: i) the existence of a mixed‐phase intergrowth layer distribution and unequal distribution of P2 and O3 phases along two different crystal plane indices and ii) a complete reversible charge/discharge process for the initial two cycles that displays a simple phase transformation, which is unprecedented. Moreover, first‐principles calculations support the evidence of the formation of a binary NFMO‐P2/O3 compound, over the proposed hypothetical monophasic structures (O3, P3, O′3, and P2 phases). As a result, the synergetic effect of the simultaneous existence of P‐ and O‐type phases with their unique structures allows an extraordinary level of capacity retention in a wide range of voltage (1.5–4.5 V). It is believed that the insightful understanding of the proposed materials can introduce new perspectives for the development of high‐voltage cathode materials for SIBs.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1871239

Journal Information:: Advanced Materials, Journal Name: Advanced Materials Journal Issue: 29 Vol. 34; ISSN 0935-9648

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

References (51)

Layer‐Based Heterostructured Cathodes for Lithium‐Ion and Sodium‐Ion Batteries Deng, Ya‐Ping; Wu, Zhen‐Guo; Liang, Ruilin Advanced Functional Materials, Vol. 29, Issue 19 https://doi.org/10.1002/adfm.201808522	journal	February 2019
Recent Advances and Prospects of Cathode Materials for Sodium-Ion Batteries Xiang, Xingde; Zhang, Kai; Chen, Jun Advanced Materials, Vol. 27, Issue 36 https://doi.org/10.1002/adma.201501527	journal	August 2015
Improved Reversibility of Fe 3+ /Fe 4+ Redox Couple in Sodium Super Ion Conductor Type Na 3 Fe 2 (PO 4 ) 3 for Sodium-Ion Batteries Rajagopalan, Ranjusha; Chen, Bo; Zhang, Zhicheng Advanced Materials, Vol. 29, Issue 12 https://doi.org/10.1002/adma.201605694	journal	January 2017
30 Years of Lithium-Ion Batteries Li, Matthew; Lu, Jun; Chen, Zhongwei Advanced Materials, Vol. 30, Issue 33 https://doi.org/10.1002/adma.201800561	journal	June 2018
Exposing {010} Active Facets by Multiple-Layer Oriented Stacking Nanosheets for High-Performance Capacitive Sodium-Ion Oxide Cathode Xiao, Yao; Wang, Peng-Fei; Yin, Ya-Xia Advanced Materials, Vol. 30, Issue 40 https://doi.org/10.1002/adma.201803765	journal	August 2018
Rechargeable Seawater Batteries—From Concept to Applications Hwang, Soo Min; Park, Jeong‐Sun; Kim, Yongil Advanced Materials, Vol. 31, Issue 20 https://doi.org/10.1002/adma.201804936	journal	December 2018
Layered P2/O3 Intergrowth Cathode: Toward High Power Na-Ion Batteries Lee, Eungje; Lu, Jun; Ren, Yang Advanced Energy Materials, Vol. 4, Issue 17 https://doi.org/10.1002/aenm.201400458	journal	July 2014
Layered Na-Ion Cathodes with Outstanding Performance Resulting from the Synergetic Effect of Mixed P- and O-Type Phases Keller, Marlou; Buchholz, Daniel; Passerini, Stefano Advanced Energy Materials, Vol. 6, Issue 3 https://doi.org/10.1002/aenm.201501555	journal	November 2015
Exploration of Advanced Electrode Materials for Rechargeable Sodium‐Ion Batteries Sun, Yang; Guo, Shaohua; Zhou, Haoshen Advanced Energy Materials, Vol. 9, Issue 23 https://doi.org/10.1002/aenm.201800212	journal	July 2018
A New P2‐Type Layered Oxide Cathode with Extremely High Energy Density for Sodium‐Ion Batteries Hwang, Jang‐Yeon; Kim, Jongsoon; Yu, Tae‐Yeon Advanced Energy Materials, Vol. 9, Issue 15 https://doi.org/10.1002/aenm.201803346	journal	February 2019
High‐Abundance and Low‐Cost Metal‐Based Cathode Materials for Sodium‐Ion Batteries: Problems, Progress, and Key Technologies Chen, Mingzhe; Liu, Qiannan; Wang, Shi‐Wen Advanced Energy Materials, Vol. 9, Issue 14 https://doi.org/10.1002/aenm.201803609	journal	February 2019
A Layered P2- and O3-Type Composite as a High-Energy Cathode for Rechargeable Sodium-Ion Batteries Guo, Shaohua; Liu, Pan; Yu, Haijun Angewandte Chemie International Edition, Vol. 54, Issue 20 https://doi.org/10.1002/anie.201411788	journal	April 2015
Recent Progress of Layered Transition Metal Oxide Cathodes for Sodium‐Ion Batteries Liu, Qiannan; Hu, Zhe; Chen, Mingzhe Small, Vol. 15, Issue 32 https://doi.org/10.1002/smll.201805381	journal	February 2019
Recent Progress in Rechargeable Sodium‐Ion Batteries: toward High‐Power Applications Pu, Xiangjun; Wang, Huiming; Zhao, Dong Small, Vol. 15, Issue 32 https://doi.org/10.1002/smll.201805427	journal	February 2019
Structure Design of Cathode Electrodes for Solid‐State Batteries: Challenges and Progress Zhang, Xu-Dong; Yue, Feng-Shu; Liang, Jia-Yan Small Structures, Vol. 1, Issue 3 https://doi.org/10.1002/sstr.202000042	journal	October 2020
Sodium Ion Microscale Electrochemical Energy Storage Device: Present Status and Future Perspective Ma, Jiaxin; Zheng, Shuanghao; Das, Pratteek Small Structures, Vol. 1, Issue 1 https://doi.org/10.1002/sstr.202000053	journal	September 2020
Reversible Copper Sulfide Conversion in Nonflammable Trimethyl Phosphate Electrolytes for Safe Sodium‐Ion Batteries Li, Huihua; Zhang, Huang; Diemant, Thomas Small Structures, Vol. 2, Issue 8 https://doi.org/10.1002/sstr.202100035	journal	June 2021
Boosting the Redox Kinetics of High‐Voltage P2‐Type Cathode by Radially Oriented {010} Exposed Nanoplates for High‐Power Sodium‐Ion Batteries Li, Feng; Fan, Ke; Hou, Peiyu Small Structures, Vol. 3, Issue 1 https://doi.org/10.1002/sstr.202100123	journal	October 2021
Recent Advances in Heterostructured Carbon Materials as Anodes for Sodium‐Ion Batteries Zhao, Rui; Sun, Ning; Xu, Bin Small Structures, Vol. 2, Issue 12 https://doi.org/10.1002/sstr.202100132	journal	October 2021
Structural classification and properties of the layered oxides Delmas, C.; Fouassier, C.; Hagenmuller, P. Physica B+C, Vol. 99, Issue 1-4 https://doi.org/10.1016/0378-4363(80)90214-4	journal	January 1980
Recent advances in magnetic structure determination by neutron powder diffraction Rodríguez-Carvajal, Juan Physica B: Condensed Matter, Vol. 192, Issue 1-2 https://doi.org/10.1016/0921-4526(93)90108-I	journal	October 1993
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
Energy storage materials: A perspective Goodenough, John B. Energy Storage Materials, Vol. 1 https://doi.org/10.1016/j.ensm.2015.07.001	journal	November 2015
A novel P2/O3 biphase Na0.67Fe0.425Mn0.425Mg0.15O2 as cathode for high-performance sodium-ion batteries Zhou, Dengmei; Huang, Wanxia; Lv, Xiang Journal of Power Sources, Vol. 421 https://doi.org/10.1016/j.jpowsour.2019.02.061	journal	May 2019
A P2/P3 composite layered cathode for high-performance Na-ion full batteries Zhou, Ya-Nan; Wang, Peng-Fei; Niu, Yu-Bin Nano Energy, Vol. 55 https://doi.org/10.1016/j.nanoen.2018.10.072	journal	January 2019
Negligible voltage hysteresis with strong anionic redox in conventional battery electrode Dai, Kehua; Mao, Jing; Zhuo, Zengqing Nano Energy, Vol. 74 https://doi.org/10.1016/j.nanoen.2020.104831	journal	August 2020
Improving the Electrochemical Properties of the Manganese-Based P3 Phase by Multiphasic Intergrowth Huang, Qun; Xu, Sheng; Xiao, Lei Inorganic Chemistry, Vol. 57, Issue 24 https://doi.org/10.1021/acs.inorgchem.8b02931	journal	December 2018
Li-Substituted Co-Free Layered P2/O3 Biphasic Na _0.67 Mn _0.55 Ni _0.25 Ti _{0.2– x} Li _x O ₂ as High-Rate-Capability Cathode Materials for Sodium Ion Batteries Li, Zheng-Yao; Zhang, Jicheng; Gao, Rui The Journal of Physical Chemistry C, Vol. 120, Issue 17 https://doi.org/10.1021/acs.jpcc.5b11983	journal	April 2016
Design and Comparative Study of O3/P2 Hybrid Structures for Room Temperature Sodium-Ion Batteries Qi, Xingguo; Liu, Lilu; Song, Ningning ACS Applied Materials & Interfaces, Vol. 9, Issue 46 https://doi.org/10.1021/acsami.7b11282	journal	November 2017
Unlocking Sustainable Na-Ion Batteries into Industry Hu, Yong-Sheng; Li, Yuqi ACS Energy Letters, Vol. 6, Issue 11 https://doi.org/10.1021/acsenergylett.1c02292	journal	November 2021
Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations Mo, Yifei; Ong, Shyue Ping; Ceder, Gerbrand Chemistry of Materials, Vol. 26, Issue 18 https://doi.org/10.1021/cm501563f	journal	September 2014
Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce Lutfalla, Suzanne; Shapovalov, Vladimir; Bell, Alexis T. Journal of Chemical Theory and Computation, Vol. 7, Issue 7 https://doi.org/10.1021/ct200202g	journal	June 2011
Lithium-Doping Stabilized High-Performance P2–Na _0.66 Li _0.18 Fe _0.12 Mn _0.7 O ₂ Cathode for Sodium Ion Batteries Yang, Lufeng; Li, Xiang; Liu, Jue Journal of the American Chemical Society, Vol. 141, Issue 16 https://doi.org/10.1021/jacs.9b01855	journal	April 2019
P2-type Nax[Fe1/2Mn1/2]O2 made from earth-abundant elements for rechargeable Na batteries Yabuuchi, Naoaki; Kajiyama, Masataka; Iwatate, Junichi Nature Materials, Vol. 11, Issue 6 https://doi.org/10.1038/nmat3309	journal	April 2012
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
Computational understanding of Li-ion batteries Urban, Alexander; Seo, Dong-Hwa; Ceder, Gerbrand npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.2	journal	March 2016
Superstructure control of first-cycle voltage hysteresis in oxygen-redox cathodes House, Robert A.; Maitra, Urmimala; Pérez-Osorio, Miguel A. Nature, Vol. 577, Issue 7791 https://doi.org/10.1038/s41586-019-1854-3	journal	December 2019
Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations Vavilapalli, Durga Sankar; Melvin, Ambrose A.; Bellarmine, F. Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-78598-3	journal	December 2020
A comprehensive review of sodium layered oxides: powerful cathodes for Na-ion batteries Han, Man Huon; Gonzalo, Elena; Singh, Gurpreet Energy & Environmental Science, Vol. 8, Issue 1 https://doi.org/10.1039/C4EE03192J	journal	January 2015
Nature of the “Z”-phase in layered Na-ion battery cathodes Somerville, James W.; Sobkowiak, Adam; Tapia-Ruiz, Nuria Energy & Environmental Science, Vol. 12, Issue 7 https://doi.org/10.1039/C8EE02991A	journal	January 2019
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
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
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
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
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
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
First-principles prediction of redox potentials in transition-metal compounds with LDA + U Zhou, F.; Cococcioni, M.; Marianetti, C. A. Physical Review B, Vol. 70, Issue 23 https://doi.org/10.1103/PhysRevB.70.235121	journal	December 2004
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
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
ECHIDNA: a decade of high-resolution neutron powder diffraction at OPAL Avdeev, Maxim; Hester, James R. Journal of Applied Crystallography, Vol. 51, Issue 6 https://doi.org/10.1107/S1600576718014048	journal	November 2018
Rational design of layered oxide materials for sodium-ion batteries Zhao, Chenglong; Wang, Qidi; Yao, Zhenpeng Science, Vol. 370, Issue 6517 https://doi.org/10.1126/science.aay9972	journal	November 2020

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