Tailoring Interfaces in Solid-State Batteries Using Interfacial Thermochemistry and Band Alignment
Abstract
Solid-state lithium ion batteries have enhanced thermal stability compared to batteries using liquid electrolytes. Although their practical implementation is limited by undesired side reactions between the electrode and electrolyte, different modification strategies have been proposed to stabilize these reactive interfaces. These approaches have been primarily based upon bulk materials properties, however, which may not necessarily be representative of the chemistry at the solid/solid interface. In this work, first principles calculations and X-ray scattering experiments are used to elucidate molecular-level reactivity and develop design principles for tailored interfaces based on surface and interfacial properties. Because of its well-known instability, the interface between the Li metal anode and the lithium lanthanum titanate (LLTO) solid electrolyte is applied as a model system. Density functional theory calculations are used to describe bulk, surface, and interfacial thermochemistry of the Li/LLTO system, and interfacial reconstruction is probed using ab initio molecular dynamics. These simulations of the Li/LLTO interface demonstrate facile decomposition concomitant with reduction of Ti4+ ions. Based on further insights from computational analysis of the surface band edge positions, La2O3 is proposed as an interlayer coating and is shown to provide an energetic barrier for interfacial charge transfer and decomposition reactions from X-ray reflectivity measurementsmore »
- Authors:
-
[1];
[2];
[2];
[2];
[3];
[2];
[2];
[2];
[4]
- Purdue Univ., West Lafayette, IN (United States); Yale Univ., New Haven, CT (United States)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Northwestern Univ., Evanston, IL (United States)
- Purdue Univ., West Lafayette, IN (United States)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1878519
- Grant/Contract Number:
- AC02-06CH11357; DMR-1720139; ECCS-1542205
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 33; Journal Issue: 21; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Interfaces; Ions; Layers; Metals; Oxides
Citation Formats
Warburton, Robert E., Kim, Jae Jin, Patel, Shane, Howard, Jason D., Curtiss, Larry A., Wolverton, Chris, Buchholz, D. Bruce, Vaughey, John T., Fenter, Paul, Fister, Timothy T., and Greeley, Jeffrey. Tailoring Interfaces in Solid-State Batteries Using Interfacial Thermochemistry and Band Alignment. United States: N. p., 2021.
Web. doi:10.1021/acs.chemmater.1c02803.
Warburton, Robert E., Kim, Jae Jin, Patel, Shane, Howard, Jason D., Curtiss, Larry A., Wolverton, Chris, Buchholz, D. Bruce, Vaughey, John T., Fenter, Paul, Fister, Timothy T., & Greeley, Jeffrey. Tailoring Interfaces in Solid-State Batteries Using Interfacial Thermochemistry and Band Alignment. United States. https://doi.org/10.1021/acs.chemmater.1c02803
Warburton, Robert E., Kim, Jae Jin, Patel, Shane, Howard, Jason D., Curtiss, Larry A., Wolverton, Chris, Buchholz, D. Bruce, Vaughey, John T., Fenter, Paul, Fister, Timothy T., and Greeley, Jeffrey. Tue .
"Tailoring Interfaces in Solid-State Batteries Using Interfacial Thermochemistry and Band Alignment". United States. https://doi.org/10.1021/acs.chemmater.1c02803. https://www.osti.gov/servlets/purl/1878519.
@article{osti_1878519,
title = {Tailoring Interfaces in Solid-State Batteries Using Interfacial Thermochemistry and Band Alignment},
author = {Warburton, Robert E. and Kim, Jae Jin and Patel, Shane and Howard, Jason D. and Curtiss, Larry A. and Wolverton, Chris and Buchholz, D. Bruce and Vaughey, John T. and Fenter, Paul and Fister, Timothy T. and Greeley, Jeffrey},
abstractNote = {Solid-state lithium ion batteries have enhanced thermal stability compared to batteries using liquid electrolytes. Although their practical implementation is limited by undesired side reactions between the electrode and electrolyte, different modification strategies have been proposed to stabilize these reactive interfaces. These approaches have been primarily based upon bulk materials properties, however, which may not necessarily be representative of the chemistry at the solid/solid interface. In this work, first principles calculations and X-ray scattering experiments are used to elucidate molecular-level reactivity and develop design principles for tailored interfaces based on surface and interfacial properties. Because of its well-known instability, the interface between the Li metal anode and the lithium lanthanum titanate (LLTO) solid electrolyte is applied as a model system. Density functional theory calculations are used to describe bulk, surface, and interfacial thermochemistry of the Li/LLTO system, and interfacial reconstruction is probed using ab initio molecular dynamics. These simulations of the Li/LLTO interface demonstrate facile decomposition concomitant with reduction of Ti4+ ions. Based on further insights from computational analysis of the surface band edge positions, La2O3 is proposed as an interlayer coating and is shown to provide an energetic barrier for interfacial charge transfer and decomposition reactions from X-ray reflectivity measurements and theoretical calculations. The findings in this work suggest that design strategies based on surface and interfacial properties can be used to kinetically stabilize electrode/electrolyte interfaces in solid-state batteries.},
doi = {10.1021/acs.chemmater.1c02803},
journal = {Chemistry of Materials},
number = 21,
volume = 33,
place = {United States},
year = {Tue Oct 26 00:00:00 EDT 2021},
month = {Tue Oct 26 00:00:00 EDT 2021}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Interface electrochemistry in conversion materials for Li-ion batteries
journal, January 2011
- Dalverny, A. -L.; Filhol, J. -S.; Doublet, M. -L.
- Journal of Materials Chemistry, Vol. 21, Issue 27
A Critical Review: The Impact of the Battery Electrode Material Substrate on the Composition and Properties of Atomic Layer Deposition (ALD) Coatings
journal, October 2019
- Tiurin, Ortal; Ein‐Eli, Yair
- Advanced Materials Interfaces, Vol. 6, Issue 24
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
High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors
journal, June 2019
- Muy, Sokseiha; Voss, Johannes; Schlem, Roman
- iScience, Vol. 16
A quantum theory of molecular structure and its applications
journal, July 1991
- Bader, Richard F. W.
- Chemical Reviews, Vol. 91, Issue 5
Challenges for Rechargeable Li Batteries
journal, February 2010
- Goodenough, John B.; Kim, Youngsik
- Chemistry of Materials, Vol. 22, Issue 3, p. 587-603
Comparing the Descriptors for Investigating the Influence of Lattice Dynamics on Ionic Transport Using the Superionic Conductor Na 3 PS 4– x Se x
journal, October 2018
- Krauskopf, Thorben; Muy, Sokseiha; Culver, Sean P.
- Journal of the American Chemical Society, Vol. 140, Issue 43
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Operando Observations and First-Principles Calculations of Reduced Lithium Insertion in Au-Coated LiMn 2 O 4
journal, January 2019
- Bassett, Kimberly L.; Warburton, Robert E.; Deshpande, Siddharth
- Advanced Materials Interfaces, Vol. 6, Issue 4
Review on solid electrolytes for all-solid-state lithium-ion batteries
journal, June 2018
- Zheng, Feng; Kotobuki, Masashi; Song, Shufeng
- Journal of Power Sources, Vol. 389
Interphase formation on lithium solid electrolytes—An in situ approach to study interfacial reactions by photoelectron spectroscopy
journal, October 2015
- Wenzel, Sebastian; Leichtweiss, Thomas; Krüger, Dominik
- Solid State Ionics, Vol. 278
Mechanism for Al2O3 Atomic Layer Deposition on LiMn2O4 from In Situ Measurements and Ab Initio Calculations
journal, October 2018
- Chen, Lin; Warburton, Robert E.; Chen, Kan-Sheng
- Chem, Vol. 4, Issue 10
Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations
journal, October 2015
- Zhu, Yizhou; He, Xingfeng; Mo, Yifei
- ACS Applied Materials & Interfaces, Vol. 7, Issue 42
Predicting Charge Transfer Stability between Sulfide Solid Electrolytes and Li Metal Anodes
journal, December 2020
- Park, Haesun; Yu, Seungho; Siegel, Donald J.
- ACS Energy Letters, Vol. 6, Issue 1
A grid-based Bader analysis algorithm without lattice bias
journal, January 2009
- Tang, W.; Sanville, E.; Henkelman, G.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System
journal, September 2007
- R. Akbarzadeh, A.; Ozoliņš, V.; Wolverton, C.
- Advanced Materials, Vol. 19, Issue 20
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems
journal, June 2010
- Le Roux, Sébastien; Jund, Philippe
- Computational Materials Science, Vol. 49, Issue 1
Clarifying the relationship between redox activity and electrochemical stability in solid electrolytes
journal, January 2020
- Schwietert, Tammo K.; Arszelewska, Violetta A.; Wang, Chao
- Nature Materials, Vol. 19, Issue 4
What factors determine cation coordination numbers?
journal, December 1988
- Brown, I. D.
- Acta Crystallographica Section B Structural Science, Vol. 44, Issue 6
A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006
- Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes
- Computational Materials Science, Vol. 36, Issue 3
Structure and stability of and surfaces
journal, January 2019
- Zhao, Xunhua; Selloni, Annabella
- Physical Review Materials, Vol. 3, Issue 1
Thermodynamic Aspects of Cathode Coatings for Lithium-Ion Batteries
journal, August 2014
- Aykol, Muratahan; Kirklin, Scott; Wolverton, C.
- Advanced Energy Materials, Vol. 4, Issue 17
Reactivity-Guided Interface Design in Na Metal Solid-State Batteries
journal, April 2019
- Tian, Yaosen; Sun, Yingzhi; Hannah, Daniel C.
- Joule, Vol. 3, Issue 4
Kinetics‐Controlled Degradation Reactions at Crystalline LiPON/Li x CoO 2 and Crystalline LiPON/Li‐Metal Interfaces
journal, March 2018
- Leung, Kevin; Pearse, Alexander J.; Talin, A. Alec
- ChemSusChem, Vol. 11, Issue 12
Characterization of electrode/electrolyte interface using in situ X-ray reflectometry and LiNi0.8Co0.2O2 epitaxial film electrode synthesized by pulsed laser deposition method
journal, December 2007
- Hirayama, Masaaki; Sakamoto, Kazuyuki; Hiraide, Tetsuya
- Electrochimica Acta, Vol. 53, Issue 2
First-Principles Studies on Cation Dopants and Electrolyte|Cathode Interphases for Lithium Garnets
journal, May 2015
- Miara, Lincoln J.; Richards, William Davidson; Wang, Yan E.
- Chemistry of Materials, Vol. 27, Issue 11
Microstructure and ionic conductivity of LLTO thin films: Influence of different substrates and excess lithium in the target
journal, April 2015
- Aguesse, Frederic; Roddatis, Vladimir; Roqueta, Jaume
- Solid State Ionics, Vol. 272
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries
journal, January 2016
- Zhu, Yizhou; He, Xingfeng; Mo, Yifei
- Journal of Materials Chemistry A, Vol. 4, Issue 9
A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984
- Nosé, Shuichi
- The Journal of Chemical Physics, Vol. 81, Issue 1
Understanding and Controlling the Work Function of Perovskite Oxides Using Density Functional Theory
journal, May 2016
- Jacobs, Ryan; Booske, John; Morgan, Dane
- Advanced Functional Materials, Vol. 26, Issue 30
First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes
journal, January 2011
- Toroker, Maytal Caspary; Kanan, Dalal K.; Alidoust, Nima
- Physical Chemistry Chemical Physics, Vol. 13, Issue 37, p. 16644-16654
Ab initio modeling of surface structure for perovskite crystals
journal, November 2001
- Heifets, E.; Eglitis, R. I.; Kotomin, E. A.
- Physical Review B, Vol. 64, Issue 23
Understanding the Role of Overpotentials in Lithium Ion Conversion Reactions: Visualizing the Interface
journal, May 2019
- Evmenenko, Guennadi; Warburton, Robert E.; Yildirim, Handan
- ACS Nano, Vol. 13, Issue 7
Solid-State Chemistries Stable with High-Energy Cathodes for Lithium-Ion Batteries
journal, September 2019
- Nolan, Adelaide M.; Liu, Yunsheng; Mo, Yifei
- ACS Energy Letters, Vol. 4, Issue 10
Lithium ion conductivity of polycrystalline perovskite La0.67−xLi3xTiO3 with ordered and disordered arrangements of the A-site ions
journal, May 1998
- Harada, Y.
- Solid State Ionics, Vol. 108, Issue 1-4
Predictive modeling and design rules for solid electrolytes
journal, October 2018
- Ceder, Gerbrand; Ong, Shyue Ping; Wang, Yan
- MRS Bulletin, Vol. 43, Issue 10
Domain boundaries and their influence on Li migration in solid-state electrolyte (La,Li)TiO3
journal, February 2015
- Moriwake, Hiroki; Gao, Xiang; Kuwabara, Akihide
- Journal of Power Sources, Vol. 276
Effect of B-site substitution of (Li,La)TiO3 perovskites by di-, tri-, tetra- and hexavalent metal ions on the lithium ion conductivity
journal, January 2000
- Thangadurai, V.; Weppner, W.
- Ionics, Vol. 6, Issue 1-2
Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO 3 (B = Cr, Mn, Fe, Co and Ni)
journal, January 2015
- Lee, Yueh-Lin; Gadre, Milind J.; Shao-Horn, Yang
- Physical Chemistry Chemical Physics, Vol. 17, Issue 33
Strain-Driven Mn-Reorganization in Overlithiated Li x Mn 2 O 4 Epitaxial Thin-Film Electrodes
journal, May 2018
- Chen, Xiao; Vörös, Márton; Garcia, Juan C.
- ACS Applied Energy Materials, Vol. 1, Issue 6
A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984
- Nosé, Shūichi
- Molecular Physics, Vol. 52, Issue 2
High electronic conductivity as the origin of lithium dendrite formation within solid electrolytes
journal, January 2019
- Han, Fudong; Westover, Andrew S.; Yue, Jie
- Nature Energy, Vol. 4, Issue 3
Design principles for solid-state lithium superionic conductors
journal, August 2015
- Wang, Yan; Richards, William Davidson; Ong, Shyue Ping
- Nature Materials, Vol. 14, Issue 10
Dopant‐Dependent Stability of Garnet Solid Electrolyte Interfaces with Lithium Metal
journal, January 2019
- Zhu, Yisi; Connell, Justin G.; Tepavcevic, Sanja
- Advanced Energy Materials, Vol. 9, Issue 12
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Modelling heterogeneous interfaces for solar water splitting
journal, January 2017
- Pham, Tuan Anh; Ping, Yuan; Galli, Giulia
- Nature Materials, Vol. 16, Issue 4
Low temperature synthesis and ionic conductivity of the epitaxial Li 0.17 La 0.61 TiO 3 film electrolyte
journal, January 2014
- Kim, Sangryun; Hirayama, Masaaki; Cho, Woosuk
- CrystEngComm, Vol. 16, Issue 6
Evidence for Interfacial-Storage Anomaly in Nanocomposites for Lithium Batteries from First-Principles Simulations
journal, February 2006
- Zhukovskii, Yuri F.; Balaya, Palani; Kotomin, Eugene A.
- Physical Review Letters, Vol. 96, Issue 5
Adhesion, atomic structure, and bonding at the interface: A first principles study
journal, February 2002
- Siegel, Donald J.; Hector, Louis G.; Adams, James B.
- Physical Review B, Vol. 65, Issue 8
Descriptor-Based Analysis of Atomic Layer Deposition Mechanisms on Spinel LiMn 2 O 4 Lithium-Ion Battery Cathodes
journal, February 2020
- Warburton, Robert E.; Young, Matthias J.; Letourneau, Steven
- Chemistry of Materials, Vol. 32, Issue 5
Interfacial Observation between LiCoO 2 Electrode and Li 2 S−P 2 S 5 Solid Electrolytes of All-Solid-State Lithium Secondary Batteries Using Transmission Electron Microscopy †
journal, February 2010
- Sakuda, Atsushi; Hayashi, Akitoshi; Tatsumisago, Masahiro
- Chemistry of Materials, Vol. 22, Issue 3
Particle Morphology and Lithium Segregation to Surfaces of the Li 7 La 3 Zr 2 O 12 Solid Electrolyte
journal, April 2018
- Canepa, Pieremanuele; Dawson, James A.; Sai Gautam, Gopalakrishnan
- Chemistry of Materials, Vol. 30, Issue 9
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
First-Principles Prediction of Potentials and Space-Charge Layers in All-Solid-State Batteries
journal, April 2019
- Swift, Michael W.; Qi, Yue
- Physical Review Letters, Vol. 122, Issue 16
Morphological Evolution of Multilayer Ni/NiO Thin Film Electrodes during Lithiation
journal, July 2016
- Evmenenko, Guennadi; Fister, Timothy T.; Buchholz, D. Bruce
- ACS Applied Materials & Interfaces, Vol. 8, Issue 31
Li−Fe−P−O 2 Phase Diagram from First Principles Calculations
journal, February 2008
- Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo
- Chemistry of Materials, Vol. 20, Issue 5
On the Functionality of Coatings for Cathode Active Materials in Thiophosphate‐Based All‐Solid‐State Batteries
journal, May 2019
- Culver, Sean P.; Koerver, Raimund; Zeier, Wolfgang G.
- Advanced Energy Materials, Vol. 9, Issue 24
Mechanism of ionic conduction and electrochemical intercalation of lithium into the perovskite lanthanum lithium titanate
journal, October 1996
- Bohnke, O.
- Solid State Ionics, Vol. 91, Issue 1-2
Predicting Wettability and the Electrochemical Window of Lithium-Metal/Solid Electrolyte Interfaces
journal, October 2019
- Kim, Kwangnam; Siegel, Donald J.
- ACS Applied Materials & Interfaces, Vol. 11, Issue 43
High-κ gate dielectrics: Current status and materials properties considerations
journal, May 2001
- Wilk, G. D.; Wallace, R. M.; Anthony, J. M.
- Journal of Applied Physics, Vol. 89, Issue 10
Computational study of lithium nucleation tendency in Li7La3Zr2O12 (LLZO) and rational design of interlayer materials to prevent lithium dendrites
journal, July 2018
- Tian, Hong-Kang; Xu, Bo; Qi, Yue
- Journal of Power Sources, Vol. 392
Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces
journal, January 2009
- Mastrikov, Yu. A.; Heifets, E.; Kotomin, E. A.
- Surface Science, Vol. 603, Issue 2
Improved grid-based algorithm for Bader charge allocation
journal, January 2007
- Sanville, Edward; Kenny, Steven D.; Smith, Roger
- Journal of Computational Chemistry, Vol. 28, Issue 5
Interface Stability in Solid-State Batteries
journal, December 2015
- Richards, William D.; Miara, Lincoln J.; Wang, Yan
- Chemistry of Materials, Vol. 28, Issue 1
Ionic conductivity, lithium insertion and extraction of lanthanum lithium titanate
journal, September 2001
- Chen, C.
- Solid State Ionics, Vol. 144, Issue 1-2
Surface Chemistry Mechanism of Ultra-Low Interfacial Resistance in the Solid-State Electrolyte Li 7 La 3 Zr 2 O 12
journal, September 2017
- Sharafi, Asma; Kazyak, Eric; Davis, Andrew L.
- Chemistry of Materials, Vol. 29, Issue 18
Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries
journal, January 2019
- Lacivita, Valentina; Wang, Yan; Bo, Shou-Hang
- Journal of Materials Chemistry A, Vol. 7, Issue 14
Electrochemical Window of the Li-Ion Solid Electrolyte Li 7 La 3 Zr 2 O 12
journal, January 2017
- Thompson, Travis; Yu, Seungho; Williams, Logan
- ACS Energy Letters, Vol. 2, Issue 2
First-Principles Modeling of Lithium Ordering in the LLTO (Li x La 2/3 - x /3 TiO 3 ) Superionic Conductor
journal, August 2007
- Catti, Michele
- Chemistry of Materials, Vol. 19, Issue 16
Computational Screening of Cathode Coatings for Solid-State Batteries
journal, May 2019
- Xiao, Yihan; Miara, Lincoln J.; Wang, Yan
- Joule, Vol. 3, Issue 5
High-throughput computational design of cathode coatings for Li-ion batteries
journal, December 2016
- Aykol, Muratahan; Kim, Soo; Hegde, Vinay I.
- Nature Communications, Vol. 7, Issue 1
Characterization of the interface between LiCoO2 and Li7La3Zr2O12 in an all-solid-state rechargeable lithium battery
journal, January 2011
- Kim, Ki Hyun; Iriyama, Yasutoshi; Yamamoto, Kazuo
- Journal of Power Sources, Vol. 196, Issue 2
Dimensionally Controlled Lithiation of Chromium Oxide
journal, December 2015
- Fister, Tim T.; Hu, Xianyi; Esbenshade, Jennifer
- Chemistry of Materials, Vol. 28, Issue 1
Modeling the Interface between Lithium Metal and Its Native Oxide
journal, September 2020
- Lowe, Jeffrey S.; Siegel, Donald J.
- ACS Applied Materials & Interfaces, Vol. 12, Issue 41
Lithium Lanthanum Titanates: A Review
journal, October 2003
- Stramare, S.; Thangadurai, V.; Weppner, W.
- Chemistry of Materials, Vol. 15, Issue 21
Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction
journal, December 2015
- Bachman, John Christopher; Muy, Sokseiha; Grimaud, Alexis
- Chemical Reviews, Vol. 116, Issue 1
Pathways for Oxygen Incorporation in Mixed Conducting Perovskites: A DFT-Based Mechanistic Analysis for (La, Sr)MnO 3−δ
journal, January 2010
- Mastrikov, Yuri A.; Merkle, Rotraut; Heifets, Eugene
- The Journal of Physical Chemistry C, Vol. 114, Issue 7
Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations
journal, December 2017
- Tang, Hanmei; Deng, Zhi; Lin, Zhuonan
- Chemistry of Materials, Vol. 30, Issue 1