Elucidation of the Jahn-Teller effect in a pair of sodium isomer
Abstract
Jahn-Teller distorted Mn(III) (t2g3eg1) 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 Na2/3Mn0.9Ti0.1O2 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-Na2/3Mn0.9Ti0.1O2 upon Naþions extraction/insertion. Such Jahn-Teller distorted Mn assisted Na migration enables that the orthorhombic Na2/ 3Mn0.9Ti0.1O2 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 Na2/3Mn0.9Ti0.1O2. 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.
- Authors:
-
- Univ. of Maryland, College Park, MD (United States)
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE
- OSTI Identifier:
- 1646592
- Alternate Identifier(s):
- OSTI ID: 1644330
- Report Number(s):
- BNL-216229-2020-JAAM
Journal ID: ISSN 2211-2855
- Grant/Contract Number:
- SC0012704; EE0008202
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nano Energy
- Additional Journal Information:
- Journal Volume: 77; Journal ID: ISSN 2211-2855
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE; sodium-ion batteries; cathode; Jahn-Teller effect; sodium isomer; electrochemistry
Citation Formats
Wang, Peng-Fei, Jin, Ting, Zhang, Jiaxun, Wang, Qin-Chao, Ji, Xiao, Cui, Chunyu, Piao, Nan, Liu, Sufu, Xu, Jijian, Yang, Xiao-Qing, and Wang, Chunsheng. Elucidation of the Jahn-Teller effect in a pair of sodium isomer. United States: N. p., 2020.
Web. doi:10.1016/j.nanoen.2020.105167.
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. Elucidation of the Jahn-Teller effect in a pair of sodium isomer. United States. https://doi.org/10.1016/j.nanoen.2020.105167
Wang, Peng-Fei, Jin, Ting, Zhang, Jiaxun, Wang, Qin-Chao, Ji, Xiao, Cui, Chunyu, Piao, Nan, Liu, Sufu, Xu, Jijian, Yang, Xiao-Qing, and Wang, Chunsheng. Tue .
"Elucidation of the Jahn-Teller effect in a pair of sodium isomer". United States. https://doi.org/10.1016/j.nanoen.2020.105167. https://www.osti.gov/servlets/purl/1646592.
@article{osti_1646592,
title = {Elucidation of the Jahn-Teller effect in a pair of sodium isomer},
author = {Wang, Peng-Fei and Jin, Ting and Zhang, Jiaxun and Wang, Qin-Chao and Ji, Xiao and Cui, Chunyu and Piao, Nan and Liu, Sufu and Xu, Jijian and Yang, Xiao-Qing and Wang, Chunsheng},
abstractNote = {Jahn-Teller distorted Mn(III) (t2g3eg1) 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 Na2/3Mn0.9Ti0.1O2 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-Na2/3Mn0.9Ti0.1O2 upon Naþions extraction/insertion. Such Jahn-Teller distorted Mn assisted Na migration enables that the orthorhombic Na2/ 3Mn0.9Ti0.1O2 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 Na2/3Mn0.9Ti0.1O2. 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.},
doi = {10.1016/j.nanoen.2020.105167},
journal = {Nano Energy},
number = ,
volume = 77,
place = {United States},
year = {Tue Jul 28 00:00:00 EDT 2020},
month = {Tue Jul 28 00:00:00 EDT 2020}
}
Works referenced in this record:
Reversible Flat to Rippling Phase Transition in Fe Containing Layered Battery Electrode Materials
journal, July 2018
- Chen, Xi; Hwang, Sooyeon; Chisnell, Robin
- Advanced Functional Materials, Vol. 28, Issue 39
High Tap Density Co and Ni Containing P2-Na 0.66 MnO 2 Buckyballs: A Promising High Voltage Cathode for Stable Sodium-Ion Batteries
journal, June 2018
- Kaliyappan, Karthikeyan; Xaio, Wei; Sham, Tsun-Kong
- Advanced Functional Materials, Vol. 28, Issue 32
Research Development on Sodium-Ion Batteries
journal, October 2014
- Yabuuchi, Naoaki; Kubota, Kei; Dahbi, Mouad
- Chemical Reviews, Vol. 114, Issue 23
Layered Oxide Cathodes for Sodium-Ion Batteries: Phase Transition, Air Stability, and Performance
journal, November 2017
- Wang, Peng-Fei; You, Ya; Yin, Ya-Xia
- Advanced Energy Materials, Vol. 8, Issue 8
Orthorhombic Na[sub x]MnO[sub 2] as a Cathode Material for Secondary Sodium and Lithium Polymer Batteries
journal, January 1994
- Doeff, Marca M.
- Journal of The Electrochemical Society, Vol. 141, Issue 11
Sodium and Manganese Stoichiometry of P2-Type Na 2/3 MnO 2
journal, September 2016
- Kumakura, Shinichi; Tahara, Yoshiyuki; Kubota, Kei
- Angewandte Chemie International Edition, Vol. 55, Issue 41
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
journal, October 2018
- Choi, Ji Ung; Park, Yun Ji; Jo, Jae Hyeon
- ACS Applied Materials & Interfaces, Vol. 10, Issue 48
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
journal, March 2016
- Bucher, Nicolas; Hartung, Steffen; Franklin, Joseph B.
- Chemistry of Materials, Vol. 28, Issue 7
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
journal, October 2019
- Liu, Xiangsi; Zuo, Wenhua; Zheng, Bizhu
- Angewandte Chemie International Edition, Vol. 58, Issue 50
Copper substituted P2-type Na 0.67 Cu x Mn 1−x O 2 : a stable high-power sodium-ion battery cathode
journal, January 2015
- Kang, Wenpei; Zhang, Zhenyu; Lee, Pui-Kit
- Journal of Materials Chemistry A, Vol. 3, Issue 45
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)
journal, October 2018
- Bai, Xue; Sathiya, Mariyappan; Mendoza-Sánchez, Beatriz
- Advanced Energy Materials, Vol. 8, Issue 32
Stabilization of over-stoichiometric Mn4+ in layered Na2/3MnO2
journal, June 2010
- Stoyanova, R.; Carlier, D.; Sendova-Vassileva, M.
- Journal of Solid State Chemistry, Vol. 183, Issue 6
Understanding on the structural and electrochemical performance of orthorhombic sodium manganese oxides
journal, January 2019
- Choi, Ji Ung; Yoon, Chong Seung; Zhang, Qian
- Journal of Materials Chemistry A, Vol. 7, Issue 1
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 44, Issue 6
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013
- Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav
- Computational Materials Science, Vol. 68
Structural study of two layered phases in the NaxMnyO2 system. Electrochemical behavior of their lithium substituted derivatives
journal, January 2000
- Bordet-Le Guenne, Laure; Deniard, Philippe; Biensan, Philippe
- Journal of Materials Chemistry, Vol. 10, Issue 9
Influence of cooling rate on the structure and composition of NaxCoO2 (x∼ 0.65)
journal, January 2009
- Zhou, Tong; Zhang, Dou; Button, Tim W.
- Journal of Materials Chemistry, Vol. 19, Issue 8
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
journal, October 2017
- Kumakura, Shinichi; Tahara, Yoshiyuki; Sato, Syuhei
- Chemistry of Materials, Vol. 29, Issue 21
Highly Reversible Oxygen-Redox Chemistry at 4.1 V in Na 4/7− x [□ 1/7 Mn 6/7 ]O 2 (□: Mn Vacancy)
journal, April 2018
- Mortemard de Boisse, Benoit; Nishimura, Shin-ichi; Watanabe, Eriko
- Advanced Energy Materials, Vol. 8, Issue 20
Unraveling the role of Ti in the stability of positive layered oxide electrodes for rechargeable Na-ion batteries
journal, January 2019
- Zarrabeitia, Maider; Gonzalo, Elena; Pasqualini, Marta
- Journal of Materials Chemistry A, Vol. 7, Issue 23
Na order and Co charge disproportionation in Na CoO2
journal, March 2015
- Mukhamedshin, I. R.; Alloul, H.
- Physica B: Condensed Matter, Vol. 460
Elucidation of Anionic and Cationic Redox Reactions in a Prototype Sodium-Layered Oxide Cathode
journal, October 2019
- Cheng, Chen; Li, Siyuan; Liu, Tiefeng
- ACS Applied Materials & Interfaces, Vol. 11, Issue 44
Molecular Orbital Principles of Oxygen-Redox Battery Electrodes
journal, October 2017
- Okubo, Masashi; Yamada, Atsuo
- ACS Applied Materials & Interfaces, Vol. 9, Issue 42
A New P2‐Type Layered Oxide Cathode with Extremely High Energy Density for Sodium‐Ion Batteries
journal, February 2019
- Hwang, Jang‐Yeon; Kim, Jongsoon; Yu, Tae‐Yeon
- Advanced Energy Materials, Vol. 9, Issue 15
Study on the Reversible Electrode Reaction of Na 1– x Ni 0.5 Mn 0.5 O 2 for a Rechargeable Sodium-Ion Battery
journal, May 2012
- Komaba, Shinichi; Yabuuchi, Naoaki; Nakayama, Tetsuri
- Inorganic Chemistry, Vol. 51, Issue 11
Understanding the Structural Evolution and Redox Mechanism of a NaFeO 2 -NaCoO 2 Solid Solution for Sodium-Ion Batteries
journal, June 2016
- Kubota, Kei; Asari, Takuya; Yoshida, Hiroaki
- Advanced Functional Materials, Vol. 26, Issue 33
Prototype Sodium-Ion Batteries Using an Air-Stable and Co/Ni-Free O3-Layered Metal Oxide Cathode
journal, October 2015
- Mu, Linqin; Xu, Shuyin; Li, Yunming
- Advanced Materials, Vol. 27, Issue 43
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
journal, March 2017
- Wang, Peng-Fei; Yao, Hu-Rong; Liu, Xin-Yu
- Advanced Materials, Vol. 29, Issue 19
A Honeycomb-Layered Na 3 Ni 2 SbO 6 : A High-Rate and Cycle-Stable Cathode for Sodium-Ion Batteries
journal, July 2014
- Yuan, Dingding; Liang, Xinmiao; Wu, Lin
- Advanced Materials, Vol. 26, Issue 36
A Practical High-Energy Cathode for Sodium-Ion Batteries Based on Uniform P2-Na 0.7 CoO 2 Microspheres
journal, April 2017
- Fang, Yongjin; Yu, Xin-Yao; Lou, Xiong Wen David
- Angewandte Chemie International Edition, Vol. 56, Issue 21
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
journal, January 2014
- Yoshida, Hiroaki; Yabuuchi, Naoaki; Kubota, Kei
- Chem. Commun., Vol. 50, Issue 28
Synthesis, Structure, and Electrochemical Properties of the Layered Sodium Insertion Cathode Material: NaNi 1 / 3 Mn 1 / 3 Co 1 / 3 O 2
journal, April 2012
- Sathiya, M.; Hemalatha, K.; Ramesha, K.
- Chemistry of Materials, Vol. 24, Issue 10
Layered Na[Ni1/3Fe1/3Mn1/3]O2 cathodes for Na-ion battery application
journal, January 2012
- Kim, Donghan; Lee, Eungje; Slater, Michael
- Electrochemistry Communications, Vol. 18
Electrochemical properties of NaNi1/3Co1/3Fe1/3O2 as a cathode material for Na-ion batteries
journal, January 2014
- Vassilaras, Plousia; Toumar, Alexandra J.; Ceder, Gerbrand
- Electrochemistry Communications, Vol. 38
NaCrO 2 cathode for high-rate sodium-ion batteries
journal, January 2015
- Yu, Chan-Yeop; Park, Jae-Sang; Jung, Hun-Gi
- Energy & Environmental Science, Vol. 8, Issue 7
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
journal, January 2016
- Zhu, Yuan-En; Qi, Xingguo; Chen, Xiaoqing
- Journal of Materials Chemistry A, Vol. 4, Issue 28
Structural evolution and electrochemistry of monoclinic NaNiO2 upon the first cycling process
journal, July 2014
- Han, Man Huon; Gonzalo, Elena; Casas-Cabanas, Montse
- Journal of Power Sources, Vol. 258
Electrochemical and Thermal Properties of α-NaFeO 2 Cathode for Na-Ion Batteries
journal, January 2013
- Zhao, Jie; Zhao, Liwei; Dimov, Nikolay
- Journal of The Electrochemical Society, Vol. 160, Issue 5
P2-type Nax[Fe1/2Mn1/2]O2 made from earth-abundant elements for rechargeable Na batteries
journal, April 2012
- Yabuuchi, Naoaki; Kajiyama, Masataka; Iwatate, Junichi
- Nature Materials, Vol. 11, Issue 6
An advanced cathode for Na-ion batteries with high rate and excellent structural stability
journal, January 2013
- Lee, Dae Hoe; Xu, Jing; Meng, Ying Shirley
- Physical Chemistry Chemical Physics, Vol. 15, Issue 9
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
journal, January 2014
- Yabuuchi, Naoaki; Hara, Ryo; Kubota, Kei
- J. Mater. Chem. A, Vol. 2, Issue 40
Nature of the “Z”-phase in layered Na-ion battery cathodes
journal, January 2019
- Somerville, James W.; Sobkowiak, Adam; Tapia-Ruiz, Nuria
- Energy & Environmental Science, Vol. 12, Issue 7
Kinetic analysis on LiFePO4 thin films by CV, GITT, and EIS
journal, May 2011
- Tang, Kun; Yu, Xiqian; Sun, Jinpeng
- Electrochimica Acta, Vol. 56, Issue 13
Equilibrium voltage and overpotential variation of nonaqueous Li–O 2 batteries using the galvanostatic intermittent titration technique
journal, January 2015
- Cui, Z. H.; Guo, X. X.; Li, H.
- Energy & Environmental Science, Vol. 8, Issue 1
Jahn–Teller Assisted Na Diffusion for High Performance Na Ion Batteries
journal, September 2016
- Li, Xin; Wang, Yan; Wu, Di
- Chemistry of Materials, Vol. 28, Issue 18