Influence of Inversion on Mg Mobility and Electrochemistry in Spinels
Abstract
Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performance depends strongly on synthesis conditions. In this study, using first-principles calculations and percolation theory, we explore the extent to which spinel inversion influences Mg2+ ionic mobility in MgMn2O4 as a prototypical cathode, and MgIn2S4 as a potential solid electrolyte. We find that spinel inversion and the resulting changes of the local cation ordering give rise to both increased and decreased Mg2+ migration barriers, along specific migration pathways, in the oxide as well as the sulfide. To quantify the impact of spinel inversion on macroscopic Mg2+ transport, we determine the percolation thresholds in both MgMn2O4 and MgIn2S4. Furthermore, we analyze the impact of inversion on the electrochemical properties of the MgMn2O4 cathode via changes in the phase behavior, average Mg insertion voltages and extractable capacities, at varying degrees of inversion. In conclusion, our results confirm that inversion is a major performance limiting factor of Mg spinels and that synthesis techniques or compositions that stabilize the well-ordered spinel structure are crucial for the success of Mg spinels in multivalent batteries.
- Authors:
-
[1];
[2];
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Department of Materials Science and Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
- Univ. of California, Berkeley, CA (United States). Department of Materials Sciences and Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1476545
- Grant/Contract Number:
- AC02-05CH11231; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 29; Journal Issue: 18; Related Information: © 2017 American Chemical Society.; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Sai Gautam, Gopalakrishnan, Canepa, Pieremanuele, Urban, Alexander, Bo, Shou-Hang, and Ceder, Gerbrand. Influence of Inversion on Mg Mobility and Electrochemistry in Spinels. United States: N. p., 2017.
Web. doi:10.1021/acs.chemmater.7b02820.
Sai Gautam, Gopalakrishnan, Canepa, Pieremanuele, Urban, Alexander, Bo, Shou-Hang, & Ceder, Gerbrand. Influence of Inversion on Mg Mobility and Electrochemistry in Spinels. United States. https://doi.org/10.1021/acs.chemmater.7b02820
Sai Gautam, Gopalakrishnan, Canepa, Pieremanuele, Urban, Alexander, Bo, Shou-Hang, and Ceder, Gerbrand. Thu .
"Influence of Inversion on Mg Mobility and Electrochemistry in Spinels". United States. https://doi.org/10.1021/acs.chemmater.7b02820. https://www.osti.gov/servlets/purl/1476545.
@article{osti_1476545,
title = {Influence of Inversion on Mg Mobility and Electrochemistry in Spinels},
author = {Sai Gautam, Gopalakrishnan and Canepa, Pieremanuele and Urban, Alexander and Bo, Shou-Hang and Ceder, Gerbrand},
abstractNote = {Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performance depends strongly on synthesis conditions. In this study, using first-principles calculations and percolation theory, we explore the extent to which spinel inversion influences Mg2+ ionic mobility in MgMn2O4 as a prototypical cathode, and MgIn2S4 as a potential solid electrolyte. We find that spinel inversion and the resulting changes of the local cation ordering give rise to both increased and decreased Mg2+ migration barriers, along specific migration pathways, in the oxide as well as the sulfide. To quantify the impact of spinel inversion on macroscopic Mg2+ transport, we determine the percolation thresholds in both MgMn2O4 and MgIn2S4. Furthermore, we analyze the impact of inversion on the electrochemical properties of the MgMn2O4 cathode via changes in the phase behavior, average Mg insertion voltages and extractable capacities, at varying degrees of inversion. In conclusion, our results confirm that inversion is a major performance limiting factor of Mg spinels and that synthesis techniques or compositions that stabilize the well-ordered spinel structure are crucial for the success of Mg spinels in multivalent batteries.},
doi = {10.1021/acs.chemmater.7b02820},
journal = {Chemistry of Materials},
number = 18,
volume = 29,
place = {United States},
year = {Thu Aug 24 00:00:00 EDT 2017},
month = {Thu Aug 24 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 64 works
Citation information provided by
Web of Science
Web of Science
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:
Prototype systems for rechargeable magnesium batteries
journal, October 2000
- Aurbach, D.; Lu, Z.; Schechter, A.
- Nature, Vol. 407, Issue 6805, p. 724-727
Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges
journal, February 2017
- Canepa, Pieremanuele; Sai Gautam, Gopalakrishnan; Hannah, Daniel C.
- Chemical Reviews, Vol. 117, Issue 5
Mg rechargeable batteries: an on-going challenge
journal, January 2013
- Yoo, Hyun Deog; Shterenberg, Ivgeni; Gofer, Yosef
- Energy & Environmental Science, Vol. 6, Issue 8, p. 2265-2279
Advances in Battery Technology: Rechargeable Magnesium Batteries and Novel Negative-Electrode Materials for Lithium Ion Batteries
journal, February 2002
- Besenhard, Jürgen O.; Winter, Martin
- ChemPhysChem, Vol. 3, Issue 2
Quest for Nonaqueous Multivalent Secondary Batteries: Magnesium and Beyond
journal, October 2014
- Muldoon, John; Bucur, Claudiu B.; Gregory, Thomas
- Chemical Reviews, Vol. 114, Issue 23
Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries
journal, January 2015
- Canepa, Pieremanuele; Jayaraman, Saivenkataraman; Cheng, Lei
- Energy & Environmental Science, Vol. 8, Issue 12
Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes
journal, April 2015
- Canepa, Pieremanuele; Gautam, Gopalakrishnan Sai; Malik, Rahul
- Chemistry of Materials, Vol. 27, Issue 9
Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures
journal, August 2015
- Rong, Ziqin; Malik, Rahul; Canepa, Pieremanuele
- Chemistry of Materials, Vol. 27, Issue 17
What factors determine cation coordination numbers?
journal, December 1988
- Brown, I. D.
- Acta Crystallographica Section B Structural Science, Vol. 44, Issue 6
First-principles evaluation of multi-valent cation insertion into orthorhombic V 2 O 5
journal, January 2015
- Gautam, Gopalakrishnan Sai; Canepa, Pieremanuele; Malik, Rahul
- Chemical Communications, Vol. 51, Issue 71
Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations
journal, January 2015
- Liu, Miao; Rong, Ziqin; Malik, Rahul
- Energy & Environmental Science, Vol. 8, Issue 3
Evaluation of sulfur spinel compounds for multivalent battery cathode applications
journal, January 2016
- Liu, Miao; Jain, Anubhav; Rong, Ziqin
- Energy & Environmental Science, Vol. 9, Issue 10
Lithium Batteries and Cathode Materials
journal, October 2004
- Whittingham, M. Stanley
- Chemical Reviews, Vol. 104, Issue 10, p. 4271-4302
Electrochemical extraction of lithium from LiMn2O4
journal, February 1984
- Thackeray, M. M.; Johnson, P. J.; de Picciotto, L. A.
- Materials Research Bulletin, Vol. 19, Issue 2
Thermodynamics of spinel LixTiO2 from first principles
journal, October 2005
- Wagemaker, M.; Van Der Ven, A.; Morgan, D.
- Chemical Physics, Vol. 317, Issue 2-3, p. 130-136
Layered-to-Spinel Phase Transition in Li[sub x]MnO[sub 2]
journal, January 2001
- Reed, J.; Ceder, G.; Van Der Ven, A.
- Electrochemical and Solid-State Letters, Vol. 4, Issue 6
Phase transformations and volume changes in spinel LixMn2O4
journal, November 2000
- Van der Ven, A.
- Solid State Ionics, Vol. 135, Issue 1-4
Spinel Anodes for Lithium-Ion Batteries
journal, January 1994
- Ferg, E.; Gummow, R. J.; de Kock, A.
- Journal of The Electrochemical Society, Vol. 141, Issue 11, p. L147-L150
Future generations of cathode materials: an automotive industry perspective
journal, January 2015
- Andre, Dave; Kim, Sung-Jin; Lamp, Peter
- Journal of Materials Chemistry A, Vol. 3, Issue 13
Electrochemical and Spectroscopic Analysis of Mg 2+ Intercalation into Thin Film Electrodes of Layered Oxides: V 2 O 5 and MoO 3
journal, August 2013
- Gershinsky, Gregory; Yoo, Hyun Deog; Gofer, Yosef
- Langmuir, Vol. 29, Issue 34
The Intercalation Phase Diagram of Mg in V 2 O 5 from First-Principles
journal, May 2015
- Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele; Abdellahi, Aziz
- Chemistry of Materials, Vol. 27, Issue 10
Role of Structural H 2 O in Intercalation Electrodes: The Case of Mg in Nanocrystalline Xerogel-V 2 O 5
journal, March 2016
- Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele; Richards, William Davidson
- Nano Letters, Vol. 16, Issue 4
Structural Evolution of Reversible Mg Insertion into a Bilayer Structure of V 2 O 5 · n H 2 O Xerogel Material
journal, April 2016
- Sa, Niya; Kinnibrugh, Tiffany L.; Wang, Hao
- Chemistry of Materials, Vol. 28, Issue 9
Nanostructured Layered Cathode for Rechargeable Mg-Ion Batteries
journal, July 2015
- Tepavcevic, Sanja; Liu, Yuzi; Zhou, Dehua
- ACS Nano, Vol. 9, Issue 8
Magnesium Insertion in Vanadium Oxides: A Structural Study
journal, January 1994
- Novák, Petr; Shklover, Valery; Nesper, Reinhard
- Zeitschrift für Physikalische Chemie, Vol. 185, Issue Part_1
Direct Observation of Reversible Magnesium Ion Intercalation into a Spinel Oxide Host
journal, April 2015
- Kim, Chunjoong; Phillips, Patrick J.; Key, Baris
- Advanced Materials, Vol. 27, Issue 22
Phase-Controlled Electrochemical Activity of Epitaxial Mg-Spinel Thin Films
journal, December 2015
- Feng, Zhenxing; Chen, Xiao; Qiao, Liang
- ACS Applied Materials & Interfaces, Vol. 7, Issue 51
Direct Observation of an Anomalous Spinel-to-Layered Phase Transition Mediated by Crystal Water Intercalation
journal, October 2015
- Kim, Sangryun; Nam, Kwan Woo; Lee, Soyeon
- Angewandte Chemie International Edition, Vol. 54, Issue 50
Effect of temperature on the structure of manganites
journal, June 1962
- Irani, K. S.; Sinha, A. P. B.; Biswas, A. B.
- Journal of Physics and Chemistry of Solids, Vol. 23, Issue 6
Structural and Transport Properties of Mg1−xMnxMn2O4±δ Spinels
journal, June 2002
- Malavasi, Lorenzo; Ghigna, Paolo; Chiodelli, Gaetano
- Journal of Solid State Chemistry, Vol. 166, Issue 1
Electrical Properties and Cation Migration in MgMn2O4
journal, January 1964
- Rosenberg, M.; Nicolau, P.
- physica status solidi (b), Vol. 6, Issue 1
Structural Changes in MgMn2O4 at High Temperatures
journal, January 1965
- Mănăilă, R.; Păuşescu, P.
- physica status solidi (b), Vol. 9, Issue 2
A neutron diffraction study of the cation migration in MgMn2O4
journal, October 1976
- Radhakrishnan, N. K.; Biswas, A. B.
- Physica Status Solidi (a), Vol. 37, Issue 2
Role of Electronic Structure in the Susceptibility of Metastable Transition-Metal Oxide Structures to Transformation
journal, October 2004
- Reed, John; Ceder, Gerbrand
- Chemical Reviews, Vol. 104, Issue 10
Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries
journal, January 2014
- Lee, J.; Urban, A.; Li, X.
- Science, Vol. 343, Issue 6170
The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes
journal, May 2014
- Urban, Alexander; Lee, Jinhyuk; Ceder, Gerbrand
- Advanced Energy Materials, Vol. 4, Issue 13
Band gap control via tuning of inversion degree in CdIn 2 S 4 spinel
journal, March 2012
- Seminovski, Yohanna; Palacios, Pablo; Wahnón, Perla
- Applied Physics Letters, Vol. 100, Issue 10
�ber die Kristallstruktur einiger tern�rer Sulfide, die sich vom Indium(III)-sulfid ableiten Mit 8 Abbildungen
journal, August 1950
- Hahn, Harry; Klingler, Wilhelm
- Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 263, Issue 4
Optical and Electrical Properties of Inverse Spinel Compound MgIn 2 S 4
journal, January 1980
- Wakaki, Moriaki; Shintani, Osamu; Ogawa, Tsutomu
- Japanese Journal of Applied Physics, Vol. 19, Issue S3
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
Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations
journal, October 2007
- Walsh, Aron; Wei, Su-Huai; Yan, Yanfa
- Physical Review B, Vol. 76, Issue 16
On the influence of inversion on thermal properties of magnesium gallium spinel: Dedicated to the 80 th birthday of Prof. Joachim Bohm
journal, December 2015
- Schwarz, Linda; Galazka, Zbigniew; Gesing, Thorsten M.
- Crystal Research and Technology, Vol. 50, Issue 12
First-principles study of the inversion thermodynamics and electronic structure of (thio)spinels ( , Mn, Co, Ni; , S)
journal, May 2015
- Santos-Carballal, David; Roldan, Alberto; Grau-Crespo, Ricardo
- Physical Review B, Vol. 91, Issue 19
Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods
journal, August 2010
- Xu, Bo; Meng, Shirley
- Journal of Power Sources, Vol. 195, Issue 15
Impact of intermediate sites on bulk diffusion barriers: Mg intercalation in Mg 2 Mo 3 O 8
journal, January 2016
- Gautam, Gopalakrishnan Sai; Sun, Xiaoqi; Duffort, Victor
- Journal of Materials Chemistry A, Vol. 4, Issue 45
Structure of Spinel
journal, December 1999
- Sickafus, Kurt E.; Wills, John M.; Grimes, Norman W.
- Journal of the American Ceramic Society, Vol. 82, Issue 12
Die Berechnung optischer und elektrostatischer Gitterpotentiale
journal, January 1921
- Ewald, P. P.
- Annalen der Physik, Vol. 369, Issue 3
Percolation, statistical topography, and transport in random media
journal, October 1992
- Isichenko, M. B.
- Reviews of Modern Physics, Vol. 64, Issue 4
Calculation of Percolation Thresholds in High Dimensions for FCC, BCC and Diamond Lattices
journal, June 1998
- van der Marck, Steven C.
- International Journal of Modern Physics C, Vol. 09, Issue 04
Precise determination of the bond percolation thresholds and finite-size scaling corrections for the sc, fcc, and bcc lattices
journal, January 1998
- Lorenz, Christian D.; Ziff, Robert M.
- Physical Review E, Vol. 57, Issue 1, p. 230-236
Computational understanding of Li-ion batteries
journal, March 2016
- Urban, Alexander; Seo, Dong-Hwa; Ceder, Gerbrand
- npj Computational Materials, Vol. 2, 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
Computational predictions of energy materials using density functional theory
journal, January 2016
- Jain, Anubhav; Shin, Yongwoo; Persson, Kristin A.
- Nature Reviews Materials, Vol. 1, Issue 1
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
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
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
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
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
Energetics of polymorphs in density functional theory
journal, January 2016
- Kitchaev, Daniil A.; Peng, Haowei; Liu, Yun
- Physical Review B, Vol. 93, Issue 4
First-principles prediction of redox potentials in transition-metal compounds with
journal, December 2004
- Zhou, F.; Cococcioni, M.; Marianetti, C. A.
- Physical Review B, Vol. 70, Issue 23
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000
- Henkelman, Graeme; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22
Optimization methods for finding minimum energy paths
journal, April 2008
- Sheppard, Daniel; Terrell, Rye; Henkelman, Graeme
- The Journal of Chemical Physics, Vol. 128, Issue 13
Efficient Monte Carlo Algorithm and High-Precision Results for Percolation
journal, November 2000
- Newman, M. E. J.; Ziff, R. M.
- Physical Review Letters, Vol. 85, Issue 19
A high capacity thiospinel cathode for Mg batteries
journal, January 2016
- Sun, Xiaoqi; Bonnick, Patrick; Duffort, Victor
- Energy & Environmental Science, Vol. 9, Issue 7
Quantitatively Predict the Potential of MnO 2 Polymorphs as Magnesium Battery Cathodes
journal, February 2016
- Ling, Chen; Zhang, Ruigang; Mizuno, Fuminori
- ACS Applied Materials & Interfaces, Vol. 8, Issue 7
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
Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
journal, July 1997
- Aydinol, M. K.; Kohan, A. F.; Ceder, G.
- Physical Review B, Vol. 56, Issue 3
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
Physical properties of the cubic spinel LiMn2O4
journal, April 2014
- Bagˇcı, S.; Tütüncü, H. M.; Duman, S.
- Journal of Physics and Chemistry of Solids, Vol. 75, Issue 4
Phase Stability of Post-spinel Compound AMn 2 O 4 (A = Li, Na, or Mg) and Its Application as a Rechargeable Battery Cathode
journal, July 2013
- Ling, Chen; Mizuno, Fuminori
- Chemistry of Materials, Vol. 25, Issue 15
Investigation of the Mechanism of Mg Insertion in Birnessite in Nonaqueous and Aqueous Rechargeable Mg-Ion Batteries
journal, January 2016
- Sun, Xiaoqi; Duffort, Victor; Mehdi, B. Layla
- Chemistry of Materials, Vol. 28, Issue 2
Works referencing / citing this record:
High magnesium mobility in ternary spinel chalcogenides
journal, November 2017
- Canepa, Pieremanuele; Bo, Shou-Hang; Sai Gautam, Gopalakrishnan
- Nature Communications, Vol. 8, Issue 1
Electrochemical phase transformation accompanied with Mg extraction and insertion in a spinel MgMn 2 O 4 cathode material
journal, January 2019
- Hatakeyama, Takuya; Okamoto, Norihiko L.; Shimokawa, Kohei
- Physical Chemistry Chemical Physics, Vol. 21, Issue 42
On the Balance of Intercalation and Conversion Reactions in Battery Cathodes
journal, April 2018
- Hannah, Daniel C.; Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele
- Advanced Energy Materials, Vol. 8, Issue 20
MgSc 2 Se 4 —A Magnesium Solid Ionic Conductor for All‐Solid‐State Mg Batteries?
journal, April 2019
- Wang, Li‐Ping; Zhao‐Karger, Zhirong; Klein, Franziska
- ChemSusChem, Vol. 12, Issue 10
Tailoring the electrochemical activity of magnesium chromium oxide towards Mg batteries through control of size and crystal structure
journal, January 2019
- Hu, Linhua; Johnson, Ian D.; Kim, Soojeong
- Nanoscale, Vol. 11, Issue 2
Intercalated Water and Organic Molecules for Electrode Materials of Rechargeable Batteries
journal, March 2018
- Lee, Hyeon Jeong; Shin, Jaeho; Choi, Jang Wook
- Advanced Materials, Vol. 30, Issue 42
Quantum-mechanical simulations of pressure effects on MgIn 2 S 4 polymorphs
journal, May 2018
- Belarouci, S.; Ouahrani, T.; Benabdallah, N.
- Phase Transitions, Vol. 91, Issue 7
A materials perspective on magnesium-ion-based solid-state electrolytes
journal, January 2020
- Jaschin, Prem Wicram; Gao, Yirong; Li, Yao
- Journal of Materials Chemistry A, Vol. 8, Issue 6
Evaluating transition metal oxides within DFT-SCAN and frameworks for solar thermochemical applications
journal, September 2018
- Sai Gautam, Gopalakrishnan; Carter, Emily A.
- Physical Review Materials, Vol. 2, Issue 9
Eco-compatible oxides enabling energy storage via Li + /Mg 2+ co-intercalation
journal, January 2019
- Veleva, Sv.; Ivanova, Sv.; Półrolniczak, P.
- Dalton Transactions, Vol. 48, Issue 36
First-principles study of VPO 4 O as a cathode material for rechargeable Mg batteries
journal, January 2019
- Wu, Jiandong; Gao, Guohua; Wu, Guangming
- Physical Chemistry Chemical Physics, Vol. 21, Issue 9
Sulfur‐ and Selenium‐Containing Compounds Potentially Exhibiting Al Ion Conductivity
journal, May 2019
- Meutzner, Falk; Zschornak, Matthias; Kabanov, Artem A.
- Chemistry – A European Journal, Vol. 25, Issue 36
On the Balance of Intercalation and Conversion Reactions in Battery Cathodes
text, January 2018
- Hannah, Daniel C.; Gautam, Gopalakrishnan Sai; Canepa, Pieremanuele
- arXiv
Evaluating transition-metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications
text, January 2018
- Gautam, Gopalakrishnan Sai; Carter, Emily A.
- arXiv
Evaluation of Mg compounds as coating materials in Mg batteries
text, January 2019
- Chen, Tina; Ceder, Gerbrand; Gopalakrishnan, Sai Gautam
- arXiv