Investigating the Complex Chemistry of Functional Energy Storage Systems: The Need for an Integrative, Multiscale (Molecular to Mesoscale) Perspective

Abraham, Alyson; Housel, Lisa M.; Lininger, Christianna N.; Bock, David C.; Jou, Jeffrey; Wang, Feng; West, Alan C.; Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.

doi:10.1021/acscentsci.6b00100

Title: Investigating the Complex Chemistry of Functional Energy Storage Systems: The Need for an Integrative, Multiscale (Molecular to Mesoscale) Perspective

Journal Article · Tue May 31 00:00:00 EDT 2016 · ACS Central Science

DOI:https://doi.org/10.1021/acscentsci.6b00100· OSTI ID:1254877

Abraham, Alyson ^[1]; Housel, Lisa M. ^[1]; Lininger, Christianna N. ^[2]; Bock, David C. ^[3]; Jou, Jeffrey ^[1]; Wang, Feng ^[3]; West, Alan C. ^[2]; Marschilok, Amy C. ^[4]; Takeuchi, Kenneth J. ^[4]; Takeuchi, Esther S. ^[5]

Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States
Department of Chemical Engineering, Columbia University, New York, New York 10027, United States
Energy Sciences Directorate, Brookhaven National Laboratory, Upton, New York 11973, United States
Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States, Department of Materials Science and Engineering, Stony Brook University, Stony Brook, New York 11794, United States
Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States, Energy Sciences Directorate, Brookhaven National Laboratory, Upton, New York 11973, United States, Department of Materials Science and Engineering, Stony Brook University, Stony Brook, New York 11794, United States

Electric energy storage systems such as batteries can significantly impact society in a variety of ways, including facilitating the widespread deployment of portable electronic devices, enabling the use of renewable energy generation for local off grid situations and providing the basis of highly efficient power grids integrated with energy production, large stationary batteries, and the excess capacity from electric vehicles. A critical challenge for electric energy storage is understanding the basic science associated with the gap between the usable output of energy storage systems and their theoretical energy contents. The goal of overcoming this inefficiency is to achieve more useful work $(w)$ and minimize the generation of waste heat $(q)$. Minimization of inefficiency can be approached at the macro level, where bulk parameters are identified and manipulated, with optimization as an ultimate goal. However, such a strategy may not provide insight toward the complexities of electric energy storage, especially the inherent heterogeneity of ion and electron flux contributing to the local resistances at numerous interfaces found at several scale lengths within a battery. Thus, the ability to predict and ultimately tune these complex systems to specific applications, both current and future, demands not just parametrization at the bulk scale but rather specific experimentation and understanding over multiple length scales within the same battery system, from the molecular scale to the mesoscale. Herein, we provide a case study examining the insights and implications from multiscale investigations of a prospective battery material, Fe₃O₄.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Mesoscale Transport Properties (m2M)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0012673; DGE-11-44155

OSTI ID:: 1254877

Alternate ID(s):: OSTI ID: 1387841

Journal Information:: ACS Central Science, Journal Name: ACS Central Science Vol. 2 Journal Issue: 6; ISSN 2374-7943

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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References (58)

New science at the meso frontier: Dense nanostructure architectures for electrical energy storage Rubloff, Gary W.; Lee, Sang Bok Current Opinion in Solid State and Materials Science, Vol. 19, Issue 4 https://doi.org/10.1016/j.cossms.2014.12.004	journal	August 2015
Spinel electrodes for lithium batteries — A review Thackeray, M. M.; de Picciotto, L. A.; de Kock, A. Journal of Power Sources, Vol. 21, Issue 1 https://doi.org/10.1016/0378-7753(87)80071-X	journal	August 1987
A preliminary investigation of the electrochemical performance of α-Fe2O3 and Fe3O4 cathodes in high-temperature cells Thackeray, M. M.; Coetzer, J. Materials Research Bulletin, Vol. 16, Issue 5 https://doi.org/10.1016/0025-5408(81)90126-4	journal	May 1981
Structural characterization of the lithiated iron oxides LixFe3O4 and LixFe2O3 (0<x<2) Thackeray, M. M.; David, W. I. F.; Goodenough, J. B. Materials Research Bulletin, Vol. 17, Issue 6 https://doi.org/10.1016/0025-5408(82)90029-0	journal	June 1982
Direct Observation of Lithium Staging in Partially Delithiated LiFePO ₄ at Atomic Resolution Gu, Lin; Zhu, Changbao; Li, Hong Journal of the American Chemical Society, Vol. 133, Issue 13 https://doi.org/10.1021/ja109412x	journal	April 2011
Wavelet data analysis of EXAFS spectra Timoshenko, J.; Kuzmin, A. Computer Physics Communications, Vol. 180, Issue 6 https://doi.org/10.1016/j.cpc.2008.12.020	journal	June 2009
Crystallite Size Control and Resulting Electrochemistry of Magnetite, Fe[sub 3]O[sub 4] Zhu, Shali; Marschilok, Amy C.; Takeuchi, Esther S. Electrochemical and Solid-State Letters, Vol. 12, Issue 4 https://doi.org/10.1149/1.3078076	journal	January 2009
Structural and magnetic characterization of the lithiated iron oxide Li _x Fe ₃ O ₄ Fontcuberta, J.; Rodríguez, J.; Pernet, M. Journal of Applied Physics, Vol. 59, Issue 6 https://doi.org/10.1063/1.336420	journal	March 1986
Mathematical Modeling of Commercial LiFePO ₄ Electrodes Based on Variable Solid-State Diffusivity Farkhondeh, M.; Delacourt, C. Journal of The Electrochemical Society, Vol. 159, Issue 2 https://doi.org/10.1149/2.073202jes	journal	January 2011
A Discharge Model for Phase Transformation Electrodes: Formulation, Experimental Validation, and Analysis Wang, Chunsheng; Kasavajjula, Uday S.; Arce, Pedro E. The Journal of Physical Chemistry C, Vol. 111, Issue 44 https://doi.org/10.1021/jp074490u	journal	November 2007
Modeling the Mesoscale Transport of Lithium-Magnetite Electrodes Using Insight from Discharge and Voltage Recovery Experiments Knehr, K. W.; Brady, Nicholas W.; Cama, Christina A. Journal of The Electrochemical Society, Vol. 162, Issue 14 https://doi.org/10.1149/2.0961514jes	journal	January 2015
Mesoscale Transport in Magnetite Electrodes for Lithium-Ion Batteries Knehr, K. W.; Brady, N. W.; Lininger, C. N. ECS Transactions, Vol. 69, Issue 1 https://doi.org/10.1149/06901.0007ecst	journal	September 2015
Fluoride based electrode materials for advanced energy storage devices Amatucci, Glenn G.; Pereira, Nathalie Journal of Fluorine Chemistry, Vol. 128, Issue 4, p. 243-262 https://doi.org/10.1016/j.jfluchem.2006.11.016	journal	April 2007
Nanocrystalline iron oxide based electroactive materials in lithium ion batteries: the critical role of crystallite size, morphology, and electrode heterostructure on battery relevant electrochemistry Bruck, Andrea M.; Cama, Christina A.; Gannett, Cara N. Inorganic Chemistry Frontiers, Vol. 3, Issue 1 https://doi.org/10.1039/C5QI00247H	journal	January 2016
EXAFS study of size dependence of atomic structure in palladium nanoparticles Srabionyan, Vasiliy V.; Bugaev, Aram L.; Pryadchenko, Vasiliy V. Journal of Physics and Chemistry of Solids, Vol. 75, Issue 4 https://doi.org/10.1016/j.jpcs.2013.12.012	journal	April 2014
Continuous Cauchy wavelet transform analyses of EXAFS spectra: A qualitative approach Muñoz, Manuel; Argoul, Pierre; Farges, François American Mineralogist, Vol. 88, Issue 4 https://doi.org/10.2138/am-2003-0423	journal	April 2003
Direct imaging of hydrogen-atom columns in a crystal by annular bright-field electron microscopy Ishikawa, Ryo; Okunishi, Eiji; Sawada, Hidetaka Nature Materials, Vol. 10, Issue 4 https://doi.org/10.1038/nmat2957	journal	February 2011
Nonequilibrium Thermodynamics of Porous Electrodes Ferguson, Todd R.; Bazant, Martin Z. Journal of The Electrochemical Society, Vol. 159, Issue 12 https://doi.org/10.1149/2.048212jes	journal	January 2012
Experimental and Theoretical Characterization of Electrode Materials that Undergo Large Volume Changes and Application to the Lithium–Silicon System Verbrugge, Mark W.; Baker, Daniel R.; Xiao, Xingcheng The Journal of Physical Chemistry C, Vol. 119, Issue 10 https://doi.org/10.1021/jp512585z	journal	February 2015
Lithium insertion into Fe3O4 Islam, M. S.; Catlow, C. R. A. Journal of Solid State Chemistry, Vol. 77, Issue 1 https://doi.org/10.1016/0022-4596(88)90106-5	journal	November 1988
Ternary metal fluorides as high-energy cathodes with low cycling hysteresis Wang, Feng; Kim, Sung-Wook; Seo, Dong-Hwa Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7668	journal	March 2015
Effect of Particle Size on Lithium Intercalation into α-Fe[sub 2]O[sub 3] Larcher, D.; Masquelier, C.; Bonnin, D. Journal of The Electrochemical Society, Vol. 150, Issue 1 https://doi.org/10.1149/1.1528941	journal	January 2003
Nano-sized transition-metal oxides as negative-electrode materials for lithium-ion batteries Poizot, P.; Laruelle, S.; Grugeon, S. Nature, Vol. 407, Issue 6803, p. 496-499 https://doi.org/10.1038/35035045	journal	September 2000
Thermodynamic model development for lithium intercalation electrodes Karthikeyan, Deepak K.; Sikha, Godfrey; White, Ralph E. Journal of Power Sources, Vol. 185, Issue 2 https://doi.org/10.1016/j.jpowsour.2008.07.077	journal	December 2008
Modeling of Porous Insertion Electrodes with Liquid Electrolyte West, K. Journal of The Electrochemical Society, Vol. 129, Issue 7 https://doi.org/10.1149/1.2124188	journal	January 1982
Synthesis and rate performance of Fe3O4-based Cu nanostructured electrodes for Li ion batteries Duan, Huanan; Gnanaraj, Joe; Liang, Jianyu Journal of Power Sources, Vol. 196, Issue 10 https://doi.org/10.1016/j.jpowsour.2011.01.029	journal	May 2011
Predicting Active Material Utilization in LiFePO[sub 4] Electrodes Using a Multiscale Mathematical Model Dargaville, S.; Farrell, T. W. Journal of The Electrochemical Society, Vol. 157, Issue 7 https://doi.org/10.1149/1.3425620	journal	January 2010
Wavelet analysis of extended x-ray absorption fine structure data Funke, H.; Scheinost, A. C.; Chukalina, M. Physical Review B, Vol. 71, Issue 9 https://doi.org/10.1103/PhysRevB.71.094110	journal	March 2005
Mathematical Modeling of Lithium Iron Phosphate Electrode: Galvanostatic Charge/Discharge and Path Dependence Safari, M.; Delacourt, C. Journal of The Electrochemical Society, Vol. 158, Issue 2 https://doi.org/10.1149/1.3515902	journal	January 2011
Modeling Lithium Intercalation of Single-Fiber Carbon Microelectrodes Verbrugge, Mark W. Journal of The Electrochemical Society, Vol. 143, Issue 2 https://doi.org/10.1149/1.1836486	journal	January 1996
Electrochemical discharge of nanocrystalline magnetite: structure analysis using X-ray diffraction and X-ray absorption spectroscopy Menard, Melissa C.; Takeuchi, Kenneth J.; Marschilok, Amy C. Physical Chemistry Chemical Physics, Vol. 15, Issue 42 https://doi.org/10.1039/c3cp52870g	journal	January 2013
Visualizing non-equilibrium lithiation of spinel oxide via in situ transmission electron microscopy He, Kai; Zhang, Sen; Li, Jing Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11441	journal	May 2016
From Quanta to the Continuum: Opportunities for Mesoscale Science Crabtree, George; Sarrao, John; Alivisatos, Paul https://doi.org/10.2172/1183982		September 2012
Mesoscale Modeling of a Li-Ion Polymer Cell Wang, Chia-Wei; Sastry, Ann Marie Journal of The Electrochemical Society, Vol. 154, Issue 11 https://doi.org/10.1149/1.2778285	journal	January 2007
Modeling of Galvanostatic Charge and Discharge of the Lithium/Polymer/Insertion Cell Doyle, Marc Journal of The Electrochemical Society, Vol. 140, Issue 6 https://doi.org/10.1149/1.2221597	journal	January 1993
The solid-state electrochemical reduction process of magnetite in Li batteries: in situ magnetic measurements toward electrochemical magnets Yamada, Tetsuya; Morita, Kantaro; Kume, Keita J. Mater. Chem. C, Vol. 2, Issue 26 https://doi.org/10.1039/c4tc00299g	journal	January 2014
Electrochemical activity of nanocrystalline Fe3O4 in aprotic Li and Na salt electrolytes Komaba, Shinichi; Mikumo, Takashi; Ogata, Atsushi Electrochemistry Communications, Vol. 10, Issue 9 https://doi.org/10.1016/j.elecom.2008.06.014	journal	September 2008
Intercalation dynamics in rechargeable battery materials: General theory and phase-transformation waves in LiFePO4 Singh, Gogi K.; Ceder, Gerbrand; Bazant, Martin Z. Electrochimica Acta, Vol. 53, Issue 26 https://doi.org/10.1016/j.electacta.2008.03.083	journal	November 2008
Lithium Ion Cell Performance Enhancement Using Aqueous LiFePO ₄ Cathode Dispersions and Polyethyleneimine Dispersant Li, Jianlin; Armstrong, Beth L.; Kiggans, Jim Journal of The Electrochemical Society, Vol. 160, Issue 2 https://doi.org/10.1149/2.037302jes	journal	November 2012
Ohmic Drop in LiFePO ₄ Based Lithium Battery Cathodes Containing Agglomerates Cornut, R.; Lepage, D.; Schougaard, S. B. Journal of The Electrochemical Society, Vol. 159, Issue 6 https://doi.org/10.1149/2.081206jes	journal	January 2012
First Cross-Section Observation of an All Solid-State Lithium-Ion “Nanobattery” by Transmission Electron Microscopy Brazier, A.; Dupont, L.; Dantras-Laffont, L. Chemistry of Materials, Vol. 20, Issue 6 https://doi.org/10.1021/cm7033933	journal	March 2008
A transmission electron microscopy study of crack formation and propagation in electrochemically cycled graphite electrode in lithium-ion cells Bhattacharya, Sandeep; Riahi, A. Reza; Alpas, Ahmet T. Journal of Power Sources, Vol. 196, Issue 20 https://doi.org/10.1016/j.jpowsour.2011.05.079	journal	October 2011
Conversion reactions: a new pathway to realise energy in lithium-ion battery—review Malini, R.; Uma, U.; Sheela, T. Ionics, Vol. 15, Issue 3 https://doi.org/10.1007/s11581-008-0236-x	journal	July 2008
In vitro toxicity of nanoparticles in BRL 3A rat liver cells Hussain, S. M.; Hess, K. L.; Gearhart, J. M. Toxicology in Vitro, Vol. 19, Issue 7 https://doi.org/10.1016/j.tiv.2005.06.034	journal	October 2005
Nanosize Effect on High-Rate Li-Ion Intercalation in LiCoO ₂ Electrode Okubo, Masashi; Hosono, Eiji; Kim, Jedeok Journal of the American Chemical Society, Vol. 129, Issue 23 https://doi.org/10.1021/ja0681927	journal	June 2007
Synthesis of Hierarchical Hollow-Structured Single-Crystalline Magnetite (Fe ₃ O ₄ ) Microspheres: The Highly Powerful Storage versus Lithium as an Anode for Lithium Ion Batteries Xiong, Q. Q.; Tu, J. P.; Lu, Y. The Journal of Physical Chemistry C, Vol. 116, Issue 10 https://doi.org/10.1021/jp3002178	journal	March 2012
Nanocrystalline Magnetite: Synthetic Crystallite Size Control and Resulting Magnetic and Electrochemical Properties Zhu, Shali; Marschilok, Amy C.; Takeuchi, Esther S. Journal of The Electrochemical Society, Vol. 157, Issue 11 https://doi.org/10.1149/1.3478667	journal	January 2010
Electrochemical Insertion of Li and Na Ions into Nanocrystalline Fe[sub 3]O[sub 4] and α-Fe[sub 2]O[sub 3] for Rechargeable Batteries Komaba, Shinichi; Mikumo, Takashi; Yabuuchi, Naoaki Journal of The Electrochemical Society, Vol. 157, Issue 1 https://doi.org/10.1149/1.3254160	journal	January 2010
Effective Transport Properties of LiMn2O4 Electrode via Particle-Scale Modeling Gupta, Amit; Seo, Jeong Hun; Zhang, Xiangchun Journal of The Electrochemical Society, Vol. 158, Issue 5 https://doi.org/10.1149/1.3560441	journal	January 2011
Facile synthesis of carbon-decorated single-crystalline Fe3O4 nanowires and their application as high performance anode in lithium ion batteries Muraliganth, Theivanayagam; Vadivel Murugan, Arumugam; Manthiram, Arumugam Chemical Communications, Issue 47 https://doi.org/10.1039/b916376j	journal	January 2009
2D Cross Sectional Analysis and Associated Electrochemistry of Composite Electrodes Containing Dispersed Agglomerates of Nanocrystalline Magnetite, Fe ₃ O ₄ Bock, David C.; Kirshenbaum, Kevin C.; Wang, Jiajun ACS Applied Materials & Interfaces, Vol. 7, Issue 24 https://doi.org/10.1021/acsami.5b02478	journal	June 2015
Structural characterization and EXAFS wavelet analysis of Yb doped ZnO by wet chemistry route Otal, Eugenio H.; Sileo, Elsa; Aguirre, Myriam H. Journal of Alloys and Compounds, Vol. 622 https://doi.org/10.1016/j.jallcom.2014.09.186	journal	February 2015
Dispersion of Nanocrystalline Fe ₃ O ₄ within Composite Electrodes: Insights on Battery-Related Electrochemistry Bock, David C.; Pelliccione, Christopher J.; Zhang, Wei ACS Applied Materials & Interfaces, Vol. 8, Issue 18 https://doi.org/10.1021/acsami.6b01134	journal	April 2016
Structure Stabilization by Mixed Anions in Oxyfluoride Cathodes for High-Energy Lithium Batteries Kim, Sung-Wook; Pereira, Nathalie; Chernova, Natasha A. ACS Nano, Vol. 9, Issue 10 https://doi.org/10.1021/acsnano.5b03643	journal	September 2015
X-ray absorption spectroscopy of lithium insertion and de-insertion in copper birnessite nanoparticle electrodes Pelliccione, Christopher J.; Li, Yue Ru; Marschilok, Amy C. Physical Chemistry Chemical Physics, Vol. 18, Issue 4 https://doi.org/10.1039/C5CP05926G	journal	January 2016
Variation in the iron oxidation states of magnetite nanocrystals as a function of crystallite size: The impact on electrochemical capacity Menard, Melissa C.; Marschilok, Amy C.; Takeuchi, Kenneth J. Electrochimica Acta, Vol. 94 https://doi.org/10.1016/j.electacta.2013.02.012	journal	April 2013
EXAFS as a tool to interrogate the size and shape of mono and bimetallic catalyst nanoparticles Beale, Andrew M.; Weckhuysen, Bert M. Physical Chemistry Chemical Physics, Vol. 12, Issue 21 https://doi.org/10.1039/b925206a	journal	January 2010
Discharge Model for the Lithium Iron-Phosphate Electrode Srinivasan, Venkat; Newman, John Journal of The Electrochemical Society, Vol. 151, Issue 10 https://doi.org/10.1149/1.1785012	journal	January 2004

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