Pair distribution function analysis: Fundamentals and application to battery materials
Abstract
Battery materials are of key importance in powering a clean and sustainable society. Improving their performance relies on a clear and fundamental understanding of their properties, in particular, structural properties. Pair distribution function (PDF) analysis, which takes into account both Bragg scattering and diffuse scattering, can probe structures of both crystalline and amorphous phases in battery materials. This review first introduces the principle of PDF, followed by its application in battery materials. Moreover, it shows that PDF is an effective tool in studying a series of key scientific topics in battery materials. They range from local ordering, nano-phase quantification, anion redox reaction, to lithium storage mechanism, and so on.
- Authors:
-
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
- OSTI Identifier:
- 1598495
- Report Number(s):
- BNL-213605-2020-JAAM
Journal ID: ISSN 1674-1056
- Grant/Contract Number:
- SC0012704
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chinese Physics. B
- Additional Journal Information:
- Journal Volume: 29; Journal Issue: 2; Journal ID: ISSN 1674-1056
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE; battery materials; pair distribution function (PDF)
Citation Formats
Wang, Xuelong, Tan, Sha, Yang, Xiao-Qing, and Hu, Enyuan. Pair distribution function analysis: Fundamentals and application to battery materials. United States: N. p., 2019.
Web. doi:10.1088/1674-1056/ab6656.
Wang, Xuelong, Tan, Sha, Yang, Xiao-Qing, & Hu, Enyuan. Pair distribution function analysis: Fundamentals and application to battery materials. United States. https://doi.org/10.1088/1674-1056/ab6656
Wang, Xuelong, Tan, Sha, Yang, Xiao-Qing, and Hu, Enyuan. Tue .
"Pair distribution function analysis: Fundamentals and application to battery materials". United States. https://doi.org/10.1088/1674-1056/ab6656. https://www.osti.gov/servlets/purl/1598495.
@article{osti_1598495,
title = {Pair distribution function analysis: Fundamentals and application to battery materials},
author = {Wang, Xuelong and Tan, Sha and Yang, Xiao-Qing and Hu, Enyuan},
abstractNote = {Battery materials are of key importance in powering a clean and sustainable society. Improving their performance relies on a clear and fundamental understanding of their properties, in particular, structural properties. Pair distribution function (PDF) analysis, which takes into account both Bragg scattering and diffuse scattering, can probe structures of both crystalline and amorphous phases in battery materials. This review first introduces the principle of PDF, followed by its application in battery materials. Moreover, it shows that PDF is an effective tool in studying a series of key scientific topics in battery materials. They range from local ordering, nano-phase quantification, anion redox reaction, to lithium storage mechanism, and so on.},
doi = {10.1088/1674-1056/ab6656},
journal = {Chinese Physics. B},
number = 2,
volume = 29,
place = {United States},
year = {Tue Dec 31 00:00:00 EST 2019},
month = {Tue Dec 31 00:00:00 EST 2019}
}
Web of Science
Works referenced in this record:
Towards greener and more sustainable batteries for electrical energy storage
journal, November 2014
- Larcher, D.; Tarascon, J-M.
- Nature Chemistry, Vol. 7, Issue 1
Probing the Complexities of Structural Changes in Layered Oxide Cathode Materials for Li-Ion Batteries during Fast Charge–Discharge Cycling and Heating
journal, January 2018
- Hu, Enyuan; Wang, Xuelong; Yu, Xiqian
- Accounts of Chemical Research, Vol. 51, Issue 2
Anionic Redox Reaction-Induced High-Capacity and Low-Strain Cathode with Suppressed Phase Transition
journal, February 2019
- Rong, Xiaohui; Hu, Enyuan; Lu, Yaxiang
- Joule, Vol. 3, Issue 2
Oxygen-Release-Related Thermal Stability and Decomposition Pathways of Li x Ni 0.5 Mn 1.5 O 4 Cathode Materials
journal, December 2013
- Hu, Enyuan; Bak, Seong-Min; Liu, Jue
- Chemistry of Materials, Vol. 26, Issue 2
Tuning charge–discharge induced unit cell breathing in layer-structured cathode materials for lithium-ion batteries
journal, November 2014
- Zhou, Yong-Ning; Ma, Jun; Hu, Enyuan
- Nature Communications, Vol. 5, Issue 1
Review of Recent Development of In Situ/Operando Characterization Techniques for Lithium Battery Research
journal, May 2019
- Liu, Dongqing; Shadike, Zulipiya; Lin, Ruoqian
- Advanced Materials, Vol. 31, Issue 28
In Situ Probing Multiple-Scale Structures of Energy Materials for Li-Ion Batteries
journal, May 2019
- Zhu, He; Huang, Yalan; Zhu, Hekang
- Small Methods
Understanding Rechargeable Battery Function Using In Operando Neutron Powder Diffraction
journal, September 2019
- Liang, Gemeng; Didier, Christophe; Guo, Zaiping
- Advanced Materials
Methods for operando coherent X-ray diffraction of battery materials at the Advanced Photon Source
journal, January 2019
- Li, Luxi; Xie, Yingying; Maxey, Evan
- Journal of Synchrotron Radiation, Vol. 26, Issue 1
Synchrotron X-Ray and Neutron Diffraction, Total Scattering, and Small-Angle Scattering Techniques for Rechargeable Battery Research
journal, June 2018
- Ren, Yang; Zuo, Xiaobing
- Small Methods, Vol. 2, Issue 8
Chemically oxidized γ-MnO2 for lithium secondary batteries: structure and intercalation/deintercalation properties
journal, January 2009
- Jung, Won Il; Nagao, Miki; Pitteloud, Cédric
- Journal of Materials Chemistry
Structure–property insights into nanostructured electrodes for Li-ion batteries from local structural and diffusional probes
journal, January 2018
- Laveda, Josefa Vidal; Johnston, Beth; Paterson, Gary W.
- Journal of Materials Chemistry A, Vol. 6, Issue 1
Hydration and Thermal Expansion in Anatase Nanoparticles
journal, June 2016
- Zhu, He; Li, Qiang; Ren, Yang
- Advanced Materials, Vol. 28, Issue 32
Twin Crystal Induced near Zero Thermal Expansion in SnO 2 Nanowires
journal, May 2018
- Zhu, He; Li, Qiang; Yang, Chao
- Journal of the American Chemical Society, Vol. 140, Issue 24
Comprehensive Study of the CuF 2 Conversion Reaction Mechanism in a Lithium Ion Battery
journal, July 2014
- Hua, Xiao; Robert, Rosa; Du, Lin-Shu
- The Journal of Physical Chemistry C, Vol. 118, Issue 28
Origin of additional capacities in metal oxide lithium-ion battery electrodes
journal, November 2013
- Hu, Yan-Yan; Liu, Zigeng; Nam, Kyung-Wan
- Nature Materials, Vol. 12, Issue 12
NMR, PDF and RMC study of the positive electrode material Li(Ni0.5Mn0.5)O2 synthesized by ion-exchange methods
journal, January 2007
- Bréger, Julien; Kang, Kisuk; Cabana, Jordi
- Journal of Materials Chemistry, Vol. 17, Issue 30
Structural Characterization of the Li-Ion Battery Cathode Materials LiTi x Mn 2– x O 4 (0.2 ≤ x ≤ 1.5): A Combined Experimental 7 Li NMR and First-Principles Study
journal, January 2018
- Pigliapochi, Roberta; Seymour, Ieuan D.; Merlet, Céline
- Chemistry of Materials, Vol. 30, Issue 3
Cation Ordering in Li[Ni x Mn x Co (1–2 x ) ]O 2 -Layered Cathode Materials: A Nuclear Magnetic Resonance (NMR), Pair Distribution Function, X-ray Absorption Spectroscopy, and Electrochemical Study
journal, December 2007
- Zeng, Dongli; Cabana, Jordi; Bréger, Julien
- Chemistry of Materials, Vol. 19, Issue 25
Cationic Ordering Coupled to Reconstruction of Basic Building Units during Synthesis of High-Ni Layered Oxides
journal, August 2018
- Zhang, Ming-Jian; Teng, Gaofeng; Chen-Wiegart, Yu-chen Karen
- Journal of the American Chemical Society, Vol. 140, Issue 39
Ordered and Disordered Polymorphs of Na(Ni 2/3 Sb 1/3 )O 2 : Honeycomb-Ordered Cathodes for Na-Ion Batteries
journal, March 2015
- Ma, Jeffrey; Bo, Shou-Hang; Wu, Lijun
- Chemistry of Materials, Vol. 27, Issue 7
Short- and Long-Range Order in the Positive Electrode Material, Li(NiMn) 0.5 O 2 : A Joint X-ray and Neutron Diffraction, Pair Distribution Function Analysis and NMR Study
journal, May 2005
- Bréger, Julien; Dupré, Nicolas; Chupas, Peter J.
- Journal of the American Chemical Society, Vol. 127, Issue 20
Amorphous silicon–carbon nanospheres synthesized by chemical vapor deposition using cheap methyltrichlorosilane as improved anode materials for Li-ion batteries
journal, January 2013
- Zhang, Zailei; Zhang, Meiju; Wang, Yanhong
- Nanoscale, Vol. 5, Issue 12
Spherical silicon/graphite/carbon composites as anode material for lithium-ion batteries
journal, January 2008
- Lee, Jong-Hyuk; Kim, Wan-Jun; Kim, Jae-Youn
- Journal of Power Sources, Vol. 176, Issue 1
Tracking Sodium-Antimonide Phase Transformations in Sodium-Ion Anodes: Insights from Operando Pair Distribution Function Analysis and Solid-State NMR Spectroscopy
journal, February 2016
- Allan, Phoebe K.; Griffin, John M.; Darwiche, Ali
- Journal of the American Chemical Society, Vol. 138, Issue 7
Bottleneck of Diffusion and Inductive Effects in Li 10 Ge 1– x Sn x P 2 S 12
journal, February 2018
- Krauskopf, Thorben; Culver, Sean P.; Zeier, Wolfgang G.
- Chemistry of Materials, Vol. 30, Issue 5
Anomalous metal segregation in lithium-rich material provides design rules for stable cathode in lithium-ion battery
journal, April 2019
- Lin, Ruoqian; Hu, Enyuan; Liu, Mingjie
- Nature Communications, Vol. 10, Issue 1
Diffraction pattern and structure of aqueous lithium chloride solutions
journal, June 1973
- Narten, A. H.; Vaslow, F.; Levy, H. A.
- The Journal of Chemical Physics, Vol. 58, Issue 11
Structural and electronic features of binary Li2S-P2S5 glasses
journal, February 2016
- Ohara, Koji; Mitsui, Akio; Mori, Masahiro
- Scientific Reports, Vol. 6, Issue 1
Synthesis and Characterization of a Molecularly Designed High‐Performance Organodisulfide as Cathode Material for Lithium Batteries
journal, April 2019
- Shadike, Zulipiya; Lee, Hung‐Sui; Tian, Chuanjin
- Advanced Energy Materials, Vol. 9, Issue 21
Neutron Pair Distribution Function Study of FePO 4 and LiFePO 4
journal, May 2019
- Sławiński, Wojciech A.; Playford, Helen Y.; Hull, Stephen
- Chemistry of Materials, Vol. 31, Issue 14
Short-Range and Medium-Range Order in Lithium Silicate Glasses, Part I: Diffraction Experiments and Results
journal, November 1996
- Uhlig, Harald; Hoffmann, Michael J.; Lamparter, Hannes-Peter
- Journal of the American Ceramic Society, Vol. 79, Issue 11
Structural and mechanistic revelations on high capacity cation-disordered Li-rich oxides for rechargeable Li-ion batteries
journal, January 2019
- Zhao, Enyue; He, Lunhua; Wang, Baotian
- Energy Storage Materials, Vol. 16
Correlations between Transition-Metal Chemistry, Local Structure, and Global Structure in Li 2 Ru 0.5 Mn 0.5 O 3 Investigated in a Wide Voltage Window
journal, November 2017
- Lyu, Yingchun; Hu, Enyuan; Xiao, Dongdong
- Chemistry of Materials, Vol. 29, Issue 21
Zerstreuung von Röntgenstrahlen
journal, January 1915
- Debye, P.
- Annalen der Physik, Vol. 351, Issue 6
Die Beugung von Röntgenstrahlen in Flüssigkeiten als Effekt der Molekülanordnung
journal, June 1927
- Zernike, F.; Prins, J. A.
- Zeitschrift für Physik A Hadrons and nuclei, Vol. 41, Issue 2-3
A comparison of various commonly used correlation functions for describing total scattering
journal, April 2001
- Keen, David A.
- Journal of Applied Crystallography, Vol. 34, Issue 2
Emerging operando and x-ray pair distribution function methods for energy materials development
journal, March 2016
- Chapman, Karena W.
- MRS Bulletin, Vol. 41, Issue 3
Influence of disorder-to-order transition on lattice thermal expansion and oxide ion conductivity in (CaxGd1−x)2(Zr1−xMx)2O7 pyrochlore solid solutions
journal, January 2011
- Radhakrishnan, A. N.; Rao, P. Prabhakar; Linsa, K. S. Mary
- Dalton Transactions, Vol. 40, Issue 15
Operando Lithium Dynamics in the Li-Rich Layered Oxide Cathode Material via Neutron Diffraction
journal, January 2016
- Liu, Haodong; Chen, Yan; Hy, Sunny
- Advanced Energy Materials, Vol. 6, Issue 7
Time-of-Flight Neutron Diffraction (TOF-ND) Analyses of the Composition and Minting of Ancient Judaean “Biblical” Coins
journal, March 2019
- Nagler, Stephen E.; Stoica, Alexandru D.; Stoica, Grigoreta M.
- Journal of Analytical Methods in Chemistry, Vol. 2019
The rise of the X-ray atomic pair distribution function method: a series of fortunate events
journal, April 2019
- Billinge, Simon J. L.
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2147
The crystal structural evolution of nano-Si anode caused by lithium insertion and extraction at room temperature
journal, November 2000
- Li, Hong; Huang, Xuejie; Chen, Liquan
- Solid State Ionics, Vol. 135, Issue 1-4, p. 181-191
Pair Distribution Function Analysis and Solid State NMR Studies of Silicon Electrodes for Lithium Ion Batteries: Understanding the (De)lithiation Mechanisms
journal, January 2011
- Key, Baris; Morcrette, Mathieu; Tarascon, Jean-Marie
- Journal of the American Chemical Society, Vol. 133, Issue 3
High-Capacity Lithium-Ion Battery Conversion Cathodes Based on Iron Fluoride Nanowires and Insights into the Conversion Mechanism
journal, October 2012
- Li, Linsen; Meng, Fei; Jin, Song
- Nano Letters, Vol. 12, Issue 11, p. 6030-6037
Comprehensive Insights into the Structural and Chemical Changes in Mixed-Anion FeOF Electrodes by Using Operando PDF and NMR Spectroscopy
journal, March 2013
- Wiaderek, Kamila M.; Borkiewicz, Olaf J.; Castillo-Martínez, Elizabeth
- Journal of the American Chemical Society, Vol. 135, Issue 10
High energy-density and reversibility of iron fluoride cathode enabled via an intercalation-extrusion reaction
journal, June 2018
- Fan, Xiulin; Hu, Enyuan; Ji, Xiao
- Nature Communications, Vol. 9, Issue 1
Reversible anionic redox chemistry in high-capacity layered-oxide electrodes
journal, July 2013
- Sathiya, M.; Rousse, G.; Ramesha, K.
- Nature Materials, Vol. 12, Issue 9
Understanding the Roles of Anionic Redox and Oxygen Release during Electrochemical Cycling of Lithium-Rich Layered Li 4 FeSbO 6
journal, April 2015
- McCalla, Eric; Sougrati, Moulay Tahar; Rousse, Gwenaelle
- Journal of the American Chemical Society, Vol. 137, Issue 14
Anionic Redox in Rechargeable Lithium Batteries
journal, June 2017
- Li, Biao; Xia, Dingguo
- Advanced Materials, Vol. 29, Issue 48
The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries
journal, January 2016
- Saubanère, M.; McCalla, E.; Tarascon, J. -M.
- Energy & Environmental Science, Vol. 9, Issue 3
Structure-Induced Reversible Anionic Redox Activity in Na Layered Oxide Cathode
journal, January 2018
- Rong, Xiaohui; Liu, Jue; Hu, Enyuan
- Joule, Vol. 2, Issue 1
Stabilizing the Oxygen Lattice and Reversible Oxygen Redox Chemistry through Structural Dimensionality in Lithium-Rich Cathode Oxides
journal, February 2019
- Zhao, Enyue; Li, Qinghao; Meng, Fanqi
- Angewandte Chemie International Edition, Vol. 58, Issue 13
Crystal structure and cathode performance dependence on oxygen content of LiMn1.5Ni0.5O4 as a cathode material for secondary lithium batteries
journal, June 2003
- Idemoto, Yasushi; Narai, Hirosuke; Koura, Nobuyuki
- Journal of Power Sources, Vol. 119-121
Synthesis and Electrochemistry of LiNi[sub x]Mn[sub 2−x]O[sub 4]
journal, January 1997
- Zhong, Qiming
- Journal of The Electrochemical Society, Vol. 144, Issue 1
Comparative Study of LiNi 0.5 Mn 1.5 O 4 - δ and LiNi 0.5 Mn 1.5 O 4 Cathodes Having Two Crystallographic Structures: Fd 3̄ m and P 4 3 32
journal, March 2004
- Kim, J. -H.; Myung, S. -T.; Yoon, C. S.
- Chemistry of Materials, Vol. 16, Issue 5
Nanoscale Ni/Mn Ordering in the High Voltage Spinel Cathode LiNi 0.5 Mn 1.5 O 4
journal, September 2016
- Liu, Jue; Huq, Ashfia; Moorhead-Rosenberg, Zachary
- Chemistry of Materials, Vol. 28, Issue 19
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals
journal, July 2007
- Farrow, C. L.; Juhas, P.; Liu, J. W.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 33
Reverse Monte Carlo modelling
journal, November 2001
- McGreevy, R. L.
- Journal of Physics: Condensed Matter, Vol. 13, Issue 46
New Insights into Complex Materials Using Reverse Monte Carlo Modeling
journal, July 2014
- Playford, Helen Y.; Owen, Lewis R.; Levin, Igor
- Annual Review of Materials Research, Vol. 44, Issue 1
Advances in total scattering analysis
journal, January 2009
- Proffen, Thomas; Kim, Hyunjeong
- Journal of Materials Chemistry, Vol. 19, Issue 29
Unraveling Atomic Positions in an Oxide Spinel with Two Jahn−Teller Ions: Local Structure Investigation of CuMn 2 O 4
journal, August 2009
- Shoemaker, Daniel P.; Li, Jun; Seshadri, Ram
- Journal of the American Chemical Society, Vol. 131, Issue 32
Long-Range Ion-Ordering in Salt-Concentrated Lithium-Ion Battery Electrolytes: A Combined High-Energy X-ray Total Scattering and Molecular Dynamics Simulation Study
journal, October 2017
- Fujii, Kenta; Matsugami, Masaru; Ueno, Kazuhide
- The Journal of Physical Chemistry C, Vol. 121, Issue 41