Elucidation of the Jahn-Teller effect in a pair of sodium isomer

Wang, Peng-Fei; Jin, Ting; Zhang, Jiaxun; Wang, Qin-Chao; Ji, Xiao; Cui, Chunyu; Piao, Nan; Liu, Sufu; Xu, Jijian; Yang, Xiao-Qing; Wang, Chunsheng

doi:10.1016/j.nanoen.2020.105167

Title: Elucidation of the Jahn-Teller effect in a pair of sodium isomer

Journal Article · Tue Jul 28 00:00:00 EDT 2020 · Nano Energy

DOI:https://doi.org/10.1016/j.nanoen.2020.105167· OSTI ID:1646592

Wang, Peng-Fei ^[1]; Jin, Ting ^[1]; Zhang, Jiaxun ^[1]; Wang, Qin-Chao ^[2]; Ji, Xiao ^[1]; Cui, Chunyu ^[1];

^[1]; Liu, Sufu ^[1];

^[1];

^[2]; Wang, Chunsheng ^[1]

Univ. of Maryland, College Park, MD (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)

Jahn-Teller distorted Mn(III) (t₂g³e_g¹) ions play a key role in the performance of manganese-based layered oxides. Here we show that there is an obvious relationship between the Jahn-Teller distortion of a trivalent manganese and the electrochemistry in a pair of Na isomer, namely orthorhombic and hexagonal P2-type Na_2/3Mn_0.9Ti_0.1O₂ having the same composition. It is found that more reversible phase transformations, higher working voltage and faster Na diffusion correlated with Jahn-Teller effect are found for distorted P02-Na_2/3Mn_0.9Ti_0.1O₂ upon Naþions extraction/insertion. Such Jahn-Teller distorted Mn assisted Na migration enables that the orthorhombic Na_{2/ 3}Mn_0.9Ti_0.1O₂ delivers a high specific capacity of 204.0 mA h g^–1 with a 2.7 V average working voltage, reaching 550 Wh Kg^–1–1 cycled at 10C) in Na cell in contrast with undistorted Na_2/3Mn_0.9Ti_0.1O₂. This strategy for understanding the Jahn-Teller effect of P2-type compounds at orbital energy level grasps new insight into designing high energy density positive electrode materials for Na-ion batteries.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE

Grant/Contract Number:: SC0012704; EE0008202

OSTI ID:: 1646592

Alternate ID(s):: OSTI ID: 1644330

Report Number(s):: BNL-216229-2020-JAAM

Journal Information:: Nano Energy, Vol. 77; ISSN 2211-2855

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (51)

Reversible Flat to Rippling Phase Transition in Fe Containing Layered Battery Electrode Materials Chen, Xi; Hwang, Sooyeon; Chisnell, Robin Advanced Functional Materials, Vol. 28, Issue 39 https://doi.org/10.1002/adfm.201803896	journal	July 2018
High Tap Density Co and Ni Containing P2-Na _0.66 MnO ₂ Buckyballs: A Promising High Voltage Cathode for Stable Sodium-Ion Batteries Kaliyappan, Karthikeyan; Xaio, Wei; Sham, Tsun-Kong Advanced Functional Materials, Vol. 28, Issue 32 https://doi.org/10.1002/adfm.201801898	journal	June 2018
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
Layered Oxide Cathodes for Sodium-Ion Batteries: Phase Transition, Air Stability, and Performance Wang, Peng-Fei; You, Ya; Yin, Ya-Xia Advanced Energy Materials, Vol. 8, Issue 8 https://doi.org/10.1002/aenm.201701912	journal	November 2017
Orthorhombic Na[sub x]MnO[sub 2] as a Cathode Material for Secondary Sodium and Lithium Polymer Batteries Doeff, Marca M. Journal of The Electrochemical Society, Vol. 141, Issue 11 https://doi.org/10.1149/1.2059323	journal	January 1994
Sodium and Manganese Stoichiometry of P2-Type Na _2/3 MnO ₂ Kumakura, Shinichi; Tahara, Yoshiyuki; Kubota, Kei Angewandte Chemie International Edition, Vol. 55, Issue 41 https://doi.org/10.1002/anie.201606415	journal	September 2016
Unraveling the Role of Earth-Abundant Fe in the Suppression of Jahn–Teller Distortion of P′2-Type Na _2/3 MnO ₂ : Experimental and Theoretical Studies Choi, Ji Ung; Park, Yun Ji; Jo, Jae Hyeon ACS Applied Materials & Interfaces, Vol. 10, Issue 48 https://doi.org/10.1021/acsami.8b16522	journal	October 2018
P2–Na _x Co _y Mn _{1– y} O ₂ ( y = 0, 0.1) as Cathode Materials in Sodium-Ion Batteries—Effects of Doping and Morphology To Enhance Cycling Stability Bucher, Nicolas; Hartung, Steffen; Franklin, Joseph B. Chemistry of Materials, Vol. 28, Issue 7 https://doi.org/10.1021/acs.chemmater.5b04557	journal	March 2016
P2-Na 0.67 Al x Mn 1− x O 2 : Cost-Effective, Stable and High-Rate Sodium Electrodes by Suppressing Phase Transitions and Enhancing Sodium Cation Mobility Liu, Xiangsi; Zuo, Wenhua; Zheng, Bizhu Angewandte Chemie International Edition, Vol. 58, Issue 50 https://doi.org/10.1002/anie.201911698	journal	October 2019
Copper substituted P2-type Na _0.67 Cu _x Mn _1−x O ₂ : a stable high-power sodium-ion battery cathode Kang, Wenpei; Zhang, Zhenyu; Lee, Pui-Kit Journal of Materials Chemistry A, Vol. 3, Issue 45 https://doi.org/10.1039/C5TA06371J	journal	January 2015
Anionic Redox Activity in a Newly Zn-Doped Sodium Layered Oxide P2-Na _2/3 Mn ₁₋ _y Zn _y O ₂ (0 < y < 0.23) Bai, Xue; Sathiya, Mariyappan; Mendoza-Sánchez, Beatriz Advanced Energy Materials, Vol. 8, Issue 32 https://doi.org/10.1002/aenm.201802379	journal	October 2018
Stabilization of over-stoichiometric Mn4+ in layered Na2/3MnO2 Stoyanova, R.; Carlier, D.; Sendova-Vassileva, M. Journal of Solid State Chemistry, Vol. 183, Issue 6 https://doi.org/10.1016/j.jssc.2010.04.024	journal	June 2010
Understanding on the structural and electrochemical performance of orthorhombic sodium manganese oxides Choi, Ji Ung; Yoon, Chong Seung; Zhang, Qian Journal of Materials Chemistry A, Vol. 7, Issue 1 https://doi.org/10.1039/C8TA08796B	journal	January 2019
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
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
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
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Structural study of two layered phases in the NaxMnyO2 system. Electrochemical behavior of their lithium substituted derivatives Bordet-Le Guenne, Laure; Deniard, Philippe; Biensan, Philippe Journal of Materials Chemistry, Vol. 10, Issue 9 https://doi.org/10.1039/b004598p	journal	January 2000
Influence of cooling rate on the structure and composition of NaxCoO2 (x∼ 0.65) Zhou, Tong; Zhang, Dou; Button, Tim W. Journal of Materials Chemistry, Vol. 19, Issue 8 https://doi.org/10.1039/b813612b	journal	January 2009
P′2-Na _2/3 Mn _0.9 Me _0.1 O ₂ (Me = Mg, Ti, Co, Ni, Cu, and Zn): Correlation between Orthorhombic Distortion and Electrochemical Property Kumakura, Shinichi; Tahara, Yoshiyuki; Sato, Syuhei Chemistry of Materials, Vol. 29, Issue 21 https://doi.org/10.1021/acs.chemmater.7b02772	journal	October 2017
Highly Reversible Oxygen-Redox Chemistry at 4.1 V in Na _4/7− _x [□ _1/7 Mn _6/7 ]O ₂ (□: Mn Vacancy) Mortemard de Boisse, Benoit; Nishimura, Shin-ichi; Watanabe, Eriko Advanced Energy Materials, Vol. 8, Issue 20 https://doi.org/10.1002/aenm.201800409	journal	April 2018
Unraveling the role of Ti in the stability of positive layered oxide electrodes for rechargeable Na-ion batteries Zarrabeitia, Maider; Gonzalo, Elena; Pasqualini, Marta Journal of Materials Chemistry A, Vol. 7, Issue 23 https://doi.org/10.1039/C9TA02710F	journal	January 2019
Na order and Co charge disproportionation in Na CoO2 Mukhamedshin, I. R.; Alloul, H. Physica B: Condensed Matter, Vol. 460 https://doi.org/10.1016/j.physb.2014.11.040	journal	March 2015
Elucidation of Anionic and Cationic Redox Reactions in a Prototype Sodium-Layered Oxide Cathode Cheng, Chen; Li, Siyuan; Liu, Tiefeng ACS Applied Materials & Interfaces, Vol. 11, Issue 44 https://doi.org/10.1021/acsami.9b13013	journal	October 2019
Molecular Orbital Principles of Oxygen-Redox Battery Electrodes Okubo, Masashi; Yamada, Atsuo ACS Applied Materials & Interfaces, Vol. 9, Issue 42 https://doi.org/10.1021/acsami.7b09835	journal	October 2017
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
Study on the Reversible Electrode Reaction of Na _{1– x} Ni _0.5 Mn _0.5 O ₂ for a Rechargeable Sodium-Ion Battery Komaba, Shinichi; Yabuuchi, Naoaki; Nakayama, Tetsuri Inorganic Chemistry, Vol. 51, Issue 11 https://doi.org/10.1021/ic300357d	journal	May 2012
Understanding the Structural Evolution and Redox Mechanism of a NaFeO ₂ -NaCoO ₂ Solid Solution for Sodium-Ion Batteries Kubota, Kei; Asari, Takuya; Yoshida, Hiroaki Advanced Functional Materials, Vol. 26, Issue 33 https://doi.org/10.1002/adfm.201601292	journal	June 2016
Prototype Sodium-Ion Batteries Using an Air-Stable and Co/Ni-Free O3-Layered Metal Oxide Cathode Mu, Linqin; Xu, Shuyin; Li, Yunming Advanced Materials, Vol. 27, Issue 43 https://doi.org/10.1002/adma.201502449	journal	October 2015
Ti-Substituted NaNi _0.5 Mn _0.5- _x Ti _x O ₂ Cathodes with Reversible O3−P3 Phase Transition for High-Performance Sodium-Ion Batteries Wang, Peng-Fei; Yao, Hu-Rong; Liu, Xin-Yu Advanced Materials, Vol. 29, Issue 19 https://doi.org/10.1002/adma.201700210	journal	March 2017
A Honeycomb-Layered Na ₃ Ni ₂ SbO ₆ : A High-Rate and Cycle-Stable Cathode for Sodium-Ion Batteries Yuan, Dingding; Liang, Xinmiao; Wu, Lin Advanced Materials, Vol. 26, Issue 36 https://doi.org/10.1002/adma.201401946	journal	July 2014
A Practical High-Energy Cathode for Sodium-Ion Batteries Based on Uniform P2-Na _0.7 CoO ₂ Microspheres Fang, Yongjin; Yu, Xin-Yao; Lou, Xiong Wen David Angewandte Chemie International Edition, Vol. 56, Issue 21 https://doi.org/10.1002/anie.201702024	journal	April 2017
P2-type Na _2/3 Ni _1/3 Mn _2/3−x Ti _x O ₂ as a new positive electrode for higher energy Na-ion batteries Yoshida, Hiroaki; Yabuuchi, Naoaki; Kubota, Kei Chem. Commun., Vol. 50, Issue 28 https://doi.org/10.1039/C3CC49856E	journal	January 2014
Synthesis, Structure, and Electrochemical Properties of the Layered Sodium Insertion Cathode Material: NaNi _{¹ / ₃} Mn _{¹ / ₃} Co _{¹ / ₃} O ₂ Sathiya, M.; Hemalatha, K.; Ramesha, K. Chemistry of Materials, Vol. 24, Issue 10 https://doi.org/10.1021/cm300466b	journal	April 2012
Layered Na[Ni1/3Fe1/3Mn1/3]O2 cathodes for Na-ion battery application Kim, Donghan; Lee, Eungje; Slater, Michael Electrochemistry Communications, Vol. 18 https://doi.org/10.1016/j.elecom.2012.02.020	journal	January 2012
Electrochemical properties of NaNi1/3Co1/3Fe1/3O2 as a cathode material for Na-ion batteries Vassilaras, Plousia; Toumar, Alexandra J.; Ceder, Gerbrand Electrochemistry Communications, Vol. 38 https://doi.org/10.1016/j.elecom.2013.11.015	journal	January 2014
NaCrO ₂ cathode for high-rate sodium-ion batteries Yu, Chan-Yeop; Park, Jae-Sang; Jung, Hun-Gi Energy & Environmental Science, Vol. 8, Issue 7 https://doi.org/10.1039/C5EE00695C	journal	January 2015
A P2-Na _0.67 Co _0.5 Mn _0.5 O ₂ cathode material with excellent rate capability and cycling stability for sodium ion batteries Zhu, Yuan-En; Qi, Xingguo; Chen, Xiaoqing Journal of Materials Chemistry A, Vol. 4, Issue 28 https://doi.org/10.1039/C6TA02845D	journal	January 2016
Structural evolution and electrochemistry of monoclinic NaNiO2 upon the first cycling process Han, Man Huon; Gonzalo, Elena; Casas-Cabanas, Montse Journal of Power Sources, Vol. 258 https://doi.org/10.1016/j.jpowsour.2014.02.048	journal	July 2014
Electrochemical and Thermal Properties of α-NaFeO ₂ Cathode for Na-Ion Batteries Zhao, Jie; Zhao, Liwei; Dimov, Nikolay Journal of The Electrochemical Society, Vol. 160, Issue 5 https://doi.org/10.1149/2.007305jes	journal	January 2013
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
An advanced cathode for Na-ion batteries with high rate and excellent structural stability Lee, Dae Hoe; Xu, Jing; Meng, Ying Shirley Physical Chemistry Chemical Physics, Vol. 15, Issue 9 https://doi.org/10.1039/c2cp44467d	journal	January 2013
A new electrode material for rechargeable sodium batteries: P2-type Na _2/3 [Mg _0.28 Mn _0.72 ]O ₂ with anomalously high reversible capacity Yabuuchi, Naoaki; Hara, Ryo; Kubota, Kei J. Mater. Chem. A, Vol. 2, Issue 40 https://doi.org/10.1039/C4TA04351K	journal	January 2014
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
Kinetic analysis on LiFePO4 thin films by CV, GITT, and EIS Tang, Kun; Yu, Xiqian; Sun, Jinpeng Electrochimica Acta, Vol. 56, Issue 13 https://doi.org/10.1016/j.electacta.2011.02.119	journal	May 2011
Equilibrium voltage and overpotential variation of nonaqueous Li–O ₂ batteries using the galvanostatic intermittent titration technique Cui, Z. H.; Guo, X. X.; Li, H. Energy & Environmental Science, Vol. 8, Issue 1 https://doi.org/10.1039/C4EE01777C	journal	January 2015
Jahn–Teller Assisted Na Diffusion for High Performance Na Ion Batteries Li, Xin; Wang, Yan; Wu, Di Chemistry of Materials, Vol. 28, Issue 18 https://doi.org/10.1021/acs.chemmater.6b02440	journal	September 2016

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25 ENERGY STORAGE
sodium-ion batteries
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Jahn-Teller effect
sodium isomer
electrochemistry

Title: Elucidation of the Jahn-Teller effect in a pair of sodium isomer

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