Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations
Abstract
Batteries that shuttle multivalent ions such as Mg2+ and Ca2+ ions are promising candidates for achieving higher energy density than available with current Li-ion technology. Finding electrode materials that reversibly store and release these multivalent cations is considered a major challenge for enabling such multivalent battery technology. In this paper, we use recent advances in high-throughput first-principles calculations to systematically evaluate the performance of compounds with the spinel structure as multivalent intercalation cathode materials, spanning a matrix of five different intercalating ions and seven transition metal redox active cations. We estimate the insertion voltage, capacity, thermodynamic stability of charged and discharged states, as well as the intercalating ion mobility and use these properties to evaluate promising directions. Our calculations indicate that the Mn2O4 spinel phase based on Mg and Ca are feasible cathode materials. In general, we find that multivalent cathodes exhibit lower voltages compared to Li cathodes; the voltages of Ca spinels are ∼0.2 V higher than those of Mg compounds (versus their corresponding metals), and the voltages of Mg compounds are ∼1.4 V higher than Zn compounds; consequently, Ca and Mg spinels exhibit the highest energy densities amongst all the multivalent cation species. The activation barrier for themore »
- Authors:
-
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1214558
- Alternate Identifier(s):
- OSTI ID: 1512123
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Energy & Environmental Science
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 3; Journal ID: ISSN 1754-5692
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE
Citation Formats
Liu, Miao, Rong, Ziqin, Malik, Rahul, Canepa, Pieremanuele, Jain, Anubhav, Ceder, Gerbrand, and Persson, Kristin A. Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations. United States: N. p., 2014.
Web. doi:10.1039/C4EE03389B.
Liu, Miao, Rong, Ziqin, Malik, Rahul, Canepa, Pieremanuele, Jain, Anubhav, Ceder, Gerbrand, & Persson, Kristin A. Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations. United States. https://doi.org/10.1039/C4EE03389B
Liu, Miao, Rong, Ziqin, Malik, Rahul, Canepa, Pieremanuele, Jain, Anubhav, Ceder, Gerbrand, and Persson, Kristin A. 2014.
"Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations". United States. https://doi.org/10.1039/C4EE03389B. https://www.osti.gov/servlets/purl/1214558.
@article{osti_1214558,
title = {Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations},
author = {Liu, Miao and Rong, Ziqin and Malik, Rahul and Canepa, Pieremanuele and Jain, Anubhav and Ceder, Gerbrand and Persson, Kristin A.},
abstractNote = {Batteries that shuttle multivalent ions such as Mg2+ and Ca2+ ions are promising candidates for achieving higher energy density than available with current Li-ion technology. Finding electrode materials that reversibly store and release these multivalent cations is considered a major challenge for enabling such multivalent battery technology. In this paper, we use recent advances in high-throughput first-principles calculations to systematically evaluate the performance of compounds with the spinel structure as multivalent intercalation cathode materials, spanning a matrix of five different intercalating ions and seven transition metal redox active cations. We estimate the insertion voltage, capacity, thermodynamic stability of charged and discharged states, as well as the intercalating ion mobility and use these properties to evaluate promising directions. Our calculations indicate that the Mn2O4 spinel phase based on Mg and Ca are feasible cathode materials. In general, we find that multivalent cathodes exhibit lower voltages compared to Li cathodes; the voltages of Ca spinels are ∼0.2 V higher than those of Mg compounds (versus their corresponding metals), and the voltages of Mg compounds are ∼1.4 V higher than Zn compounds; consequently, Ca and Mg spinels exhibit the highest energy densities amongst all the multivalent cation species. The activation barrier for the Al3+ ion migration in the Mn2O4 spinel is very high (∼1400 meV for Al3+ in the dilute limit); thus, the use of an Al based Mn spinel intercalation cathode is unlikely. Amongst the choice of transition metals, Mn-based spinel structures rank highest when balancing all the considered properties.},
doi = {10.1039/C4EE03389B},
url = {https://www.osti.gov/biblio/1214558},
journal = {Energy & Environmental Science},
issn = {1754-5692},
number = 3,
volume = 8,
place = {United States},
year = {Tue Dec 16 00:00:00 EST 2014},
month = {Tue Dec 16 00:00:00 EST 2014}
}
Web of Science
Figures / Tables:
Works referenced in this record:
Infrared and electrochemical studies on Mg intercalated a-MoO3 thin films
journal, February 2004
- Sian, T.
- Solid State Ionics, Vol. 167, Issue 3-4
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
Molybdenum cluster chalcogenides Mo6X8: intercalation of lithium via electron/ion transfer
journal, June 1987
- Gocke, E.; Schoellhorn, R.; Aselmann, G.
- Inorganic Chemistry, Vol. 26, Issue 11
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations
journal, August 2011
- Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping
- Chemistry of Materials, Vol. 23, Issue 15
Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles
journal, January 2012
- Lee, Eunseok; Persson, Kristin A.
- Nano Letters, Vol. 12, Issue 9
Magnesium cobalt silicate materials for reversible magnesium ion storage
journal, April 2012
- Zheng, Yupei; NuLi, Yanna; Chen, Qiang
- Electrochimica Acta, Vol. 66
Rechargeable Magnesium Batteries Using a Novel Polymeric Solid Electrolyte
journal, January 2001
- Morita, Masayuki; Yoshimoto, Nobuko; Yakushiji, Shin
- Electrochemical and Solid-State Letters, Vol. 4, Issue 11
Progress in nonaqueous magnesium electrochemistry
journal, December 2007
- Amir, N.; Vestfrid, Y.; Chusid, O.
- Journal of Power Sources, Vol. 174, Issue 2
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
A GGA+U study of lithium diffusion in vanadium doped LiFePO4
journal, June 2012
- Lin, Hao; Wen, Yanwei; Zhang, Chenxi
- Solid State Communications, Vol. 152, Issue 12
A Computational Investigation of Li 9 M 3 (P 2 O 7 ) 3 (PO 4 ) 2 (M = V, Mo) as Cathodes for Li Ion Batteries
journal, January 2012
- Jain, Anubhav; Hautier, Geoffroy; Moore, Charles
- Journal of The Electrochemical Society, Vol. 159, Issue 5
Insertion of bivalent cations into monoclinic NbS3 prepared under high pressure and their secondary batteries
journal, March 1995
- Yuan, W.
- Solid State Ionics, Vol. 76, Issue 3-4
Phase transformations and volume changes in spinel LixMn2O4
journal, November 2000
- Van der Ven, A.
- Solid State Ionics, Vol. 135, Issue 1-4
Role of the crystal-field theory in determining the structures of spinels
journal, January 1982
- Burdett, Jeremy K.; Price, Geoffrey D.; Price, Sarah L.
- Journal of the American Chemical Society, Vol. 104, Issue 1
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials
journal, January 2011
- Ong, Shyue Ping; Chevrier, Vincent L.; Hautier, Geoffroy
- Energy & Environmental Science, Vol. 4, Issue 9
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
First-Principles Prediction of Insertion Potentials in Li-Mn Oxides for Secondary Li Batteries
journal, January 1997
- Aydinol, M. K.
- Journal of The Electrochemical Society, Vol. 144, Issue 11
Free-standing V2O5 electrode for flexible lithium ion batteries
journal, May 2011
- Seng, Kuok Hau; Liu, Jun; Guo, Zai Ping
- Electrochemistry Communications, Vol. 13, Issue 5
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
Prototype systems for rechargeable magnesium batteries
journal, October 2000
- Aurbach, D.; Lu, Z.; Schechter, A.
- Nature, Vol. 407, Issue 6805, p. 724-727
Porous monodisperse V2O5 microspheres as cathode materials for lithium-ion batteries
journal, January 2011
- Wang, Suqing; Lu, Zhenda; Wang, Da
- Journal of Materials Chemistry, Vol. 21, Issue 17
In Situ XAFS Analysis of Li(Mn, M)2O4 (M=Cr, Co, Ni) 5V Cathode Materials for Lithium-Ion Secondary Batteries
journal, February 2001
- Terada, Yasuko; Yasaka, Kenji; Nishikawa, Fumishige
- Journal of Solid State Chemistry, Vol. 156, Issue 2
Rate Properties and Elevated-Temperature Performances of LiNi[sub 0.5−x]Cr[sub 2x]Mn[sub 1.5−x]O[sub 4] (0≤2x≤0.8) as 5 V Cathode Materials for Lithium-Ion Batteries
journal, January 2010
- Liu, Dongqiang; Lu, Yuhao; Goodenough, John B.
- Journal of The Electrochemical Society, Vol. 157, Issue 11
First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions
journal, May 2001
- Marianetti, C. A.; Morgan, D.; Ceder, G.
- Physical Review B, Vol. 63, Issue 22
Electrochemical insertion of lithium, sodium, and magnesium in molybdenum(VI) oxide
journal, April 1995
- Spahr, M. E.; Novák, P.; Haas, O.
- Journal of Power Sources, Vol. 54, Issue 2
Reversible Insertion Properties of Zinc Ion into Manganese Dioxide and Its Application for Energy Storage
journal, January 2009
- Xu, Chengjun; Du, Hongda; Li, Baohua
- Electrochemical and Solid-State Letters, Vol. 12, Issue 4
5 V lithium cathodes based on spinel solid solutions Li2Co1+XMn3−XO8: -1≤X≤1
journal, September 1999
- Kawai, Hiroo; Nagata, Mikito; Kageyama, Hiroyuki
- Electrochimica Acta, Vol. 45, Issue 1-2
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
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
Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals
journal, May 2013
- Hautier, Geoffroy; Jain, Anubhav; Mueller, Tim
- Chemistry of Materials, Vol. 25, Issue 10
The Li-Ion Rechargeable Battery: A Perspective
journal, January 2013
- Goodenough, John B.; Park, Kyu-Sung
- Journal of the American Chemical Society, Vol. 135, Issue 4
Structure and electrochemistry of
journal, March 1985
- McKinnon, W. R.; Dahn, J. R.
- Physical Review B, Vol. 31, Issue 5
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
journal, April 2012
- Hautier, Geoffroy; Ong, Shyue Ping; Jain, Anubhav
- Physical Review B, Vol. 85, Issue 15
Investigation of the intercalation of polyvalent cations (Mg2+, Zn2+) into λ-MnO2 for rechargeable aqueous battery
journal, January 2014
- Yuan, Congli; Zhang, Ying; Pan, Yue
- Electrochimica Acta, Vol. 116
A New Three‐Volt Spinel Li1 + xMn1.5Ni0.5 O 4 for Secondary Lithium Batteries
journal, January 1996
- Amine, K.; Tukamoto, H.; Yasuda, H.
- Journal of The Electrochemical Society, Vol. 143, Issue 5, p. 1607-1613
Intercalation of Polyvalent Cations into V2O5 Aerogels
journal, March 1998
- Le, D. B.; Passerini, S.; Coustier, F.
- Chemistry of Materials, Vol. 10, Issue 3, p. 682-684
Insertion of bi-valence cations Mg2+ and Zn2+ into V2O5
journal, February 1987
- Yu, Wen-hai; Wang, Da-zhi; Zhu, Bin
- Solid State Communications, Vol. 61, Issue 5
A review on the problems of the solid state ions diffusion in cathodes for rechargeable Mg batteries
journal, December 2007
- Levi, E.; Levi, M. D.; Chasid, O.
- Journal of Electroceramics, Vol. 22, Issue 1-3
New cathode materials for rechargeable Mg batteries: fast Mg ion transport and reversible copper extrusion in CuyMo6S8 compounds
journal, January 2007
- Mitelman, A.; Levi, M. D.; Lancry, E.
- Chemical Communications, Issue 41
Magnesium batteries: Towards a first use of graphite fluorides
journal, November 2007
- Giraudet, Jérôme; Claves, Daniel; Guérin, Katia
- Journal of Power Sources, Vol. 173, Issue 1, p. 592-598
Manganese oxides for lithium batteries
journal, January 1997
- Thackeray, Michael M.
- Progress in Solid State Chemistry, Vol. 25, Issue 1-2
Phase stability and nondilute Li diffusion in spinel
journal, March 2010
- Bhattacharya, Jishnu; Van der Ven, Anton
- Physical Review B, Vol. 81, Issue 10
Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials
journal, January 2004
- Morgan, D.; Van der Ven, A.; Ceder, G.
- Electrochemical and Solid-State Letters, Vol. 7, Issue 2
Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes
journal, January 2013
- Bhattacharya, Jishnu; Wolverton, C.
- Physical Chemistry Chemical Physics, Vol. 15, Issue 17
Magnesium insertion electrodes for rechargeable nonaqueous batteries — a competitive alternative to lithium?
journal, September 1999
- Novák, Petr; Imhof, Roman; Haas, Otto
- Electrochimica Acta, Vol. 45, Issue 1-2, p. 351-367
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
Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations
journal, March 2010
- Ong, Shyue Ping; Jain, Anubhav; Hautier, Geoffroy
- Electrochemistry Communications, Vol. 12, 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
Preparation and electrochemical investigation of LiMn2 − xMexO4 (Me: Ni, Fe, and x = 0.5, 1) cathode materials for secondary lithium batteries
journal, October 1997
- Amine, K.; Tukamoto, H.; Yasuda, H.
- Journal of Power Sources, Vol. 68, Issue 2
Lithium insertion into manganese spinels
journal, April 1983
- Thackeray, M. M.; David, W. I. F.; Bruce, P. G.
- Materials Research Bulletin, Vol. 18, Issue 4, p. 461-472
Electrochemical Insertion/Extraction of Calcium Ions Using Crystalline Vanadium Oxide
journal, January 2004
- Hayashi, M.; Arai, H.; Ohtsuka, H.
- Electrochemical and Solid-State Letters, Vol. 7, Issue 5
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
Electrochemical Conversion of LiMn[sub 2]O[sub 4] to MgMn[sub 2]O[sub 4] in Aqueous Electrolytes
journal, January 2008
- Sinha, Nupur Nikkan; Munichandraiah, N.
- Electrochemical and Solid-State Letters, Vol. 11, Issue 11
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
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992
- Perdew, John P.; Chevary, J. A.; Vosko, S. H.
- Physical Review B, Vol. 46, Issue 11
Formation enthalpies by mixing GGA and GGA calculations
journal, July 2011
- Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping
- Physical Review B, Vol. 84, Issue 4
Factors that affect Li mobility in layered lithium transition metal oxides
journal, September 2006
- Kang, Kisuk; Ceder, Gerbrand
- Physical Review B, Vol. 74, Issue 9
Calculations of Li-Ion Diffusion in Olivine Phosphates
journal, September 2011
- Dathar, Gopi Krishna Phani; Sheppard, Daniel; Stevenson, Keith J.
- Chemistry of Materials, Vol. 23, Issue 17
α-MnO2 as a cathode material for rechargeable Mg batteries
journal, September 2012
- Zhang, Ruigang; Yu, Xiqian; Nam, Kyung-Wan
- Electrochemistry Communications, Vol. 23
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
Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations
journal, September 2010
- Persson, Kristin; Hinuma, Yoyo; Meng, Ying Shirley
- Physical Review B, Vol. 82, Issue 12
Intercalation of Mg in V2O5
journal, September 1987
- Yu, Wen-hai; Wang, Da-zhi; Zhu, Bin
- Solid State Communications, Vol. 63, Issue 11
Oxidation energies of transition metal oxides within the framework
journal, May 2006
- Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand
- Physical Review B, Vol. 73, Issue 19
Nonaqueous Electrochemistry of Magnesium
journal, January 1990
- Gregory, Thomas D.; Hoffman, Ronald J.; Winterton, Richard C.
- Journal of The Electrochemical Society, Vol. 137, Issue 3, p. 775-780
A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials
journal, February 2007
- Wang, L.; Maxisch, T.; Ceder, G.
- Chemistry of Materials, Vol. 19, Issue 3
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
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio Calculations
journal, August 2011
- Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping
- ECS Meeting Abstracts, Vol. MA2011-02, Issue 12
First-principles prediction of redox potentials in transition-metal compounds with LDA+U
text, January 2004
- Zhou, Fei; Cococcioni, Matteo; Marianetti, Chris A.
- arXiv
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Investigation of Alkali‐Ion (Li, Na, and K) Intercalation in K x VPO 4 F ( x ∼ 0) Cathode
journal, June 2019
- Kim, Haegyeom; Ishado, Yuji; Tian, Yaosen
- Advanced Functional Materials, Vol. 29, Issue 34
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
Paving the Path toward Reliable Cathode Materials for Aluminum-Ion Batteries
journal, February 2019
- Wu, Feng; Yang, Haoyi; Bai, Ying
- Advanced Materials, Vol. 31, Issue 16
Progress in Rechargeable Aqueous Zinc- and Aluminum-Ion Battery Electrodes: Challenges and Outlook
journal, October 2018
- Verma, Vivek; Kumar, Sonal; Manalastas, William
- Advanced Sustainable Systems, Vol. 3, Issue 1
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
ZnNi x Mn x Co 2-2 x O 4 Spinel as a High-Voltage and High-Capacity Cathode Material for Nonaqueous Zn-Ion Batteries
journal, May 2018
- Pan, Chengsi; Zhang, Ruixian; Nuzzo, Ralph G.
- Advanced Energy Materials, Vol. 8, Issue 22
One‐Step Synthesis of 2‐Ethylhexylamine Pillared Vanadium Disulfide Nanoflowers with Ultralarge Interlayer Spacing for High‐Performance Magnesium Storage
journal, April 2019
- Xue, Xiaolan; Chen, Renpeng; Yan, Changzeng
- Advanced Energy Materials, Vol. 9, Issue 22
Potential-Dependent, Switchable Ion Selectivity in Aqueous Media Using Titanium Disulfide
journal, June 2018
- Srimuk, Pattarachai; Lee, Juhan; Fleischmann, Simon
- ChemSusChem, Vol. 11, Issue 13
ZnAl 2 O 4 -Functionalized Zinc Oxide Microstructures for Highly Selective Hydrogen Gas Sensing Applications
journal, February 2018
- Hoppe, Mathias; Lupan, Oleg; Postica, Vasile
- physica status solidi (a), Vol. 215, Issue 7
Microstructure Characteristics of Cathode Materials for Rechargeable Magnesium Batteries
journal, March 2019
- Li, Zhuo; Han, Lu; Wang, Yongfei
- Small, Vol. 15, Issue 32
Computational Screening of 2D Materials and Rational Design of Heterojunctions for Water Splitting Photocatalysts
journal, April 2018
- Zhang, Xu; Zhang, Zihe; Wu, Dihua
- Small Methods, Vol. 2, Issue 5
Spinel/Lithium‐Rich Manganese Oxide Hybrid Nanofibers as Cathode Materials for Rechargeable Lithium‐Ion Batteries
journal, August 2019
- Liu, Junxiang; Wang, Jiaqi; Ni, Youxuan
- Small Methods, Vol. 3, Issue 12
High-throughput computational screening of layered and two-dimensional materials
journal, July 2018
- Zhang, Xu; Chen, An; Zhou, Zhen
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 9, Issue 1
Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries
journal, September 2015
- Massé, Robert C.; Uchaker, Evan; Cao, Guozhong
- Science China Materials, Vol. 58, Issue 9
Mapping polaronic states and lithiation gradients in individual V2O5 nanowires
journal, June 2016
- De Jesus, Luis R.; Horrocks, Gregory A.; Liang, Yufeng
- Nature Communications, Vol. 7, Issue 1
A general-purpose machine learning framework for predicting properties of inorganic materials
journal, August 2016
- Ward, Logan; Agrawal, Ankit; Choudhary, Alok
- npj Computational Materials, Vol. 2, Issue 1
Fast kinetics of magnesium monochloride cations in interlayer-expanded titanium disulfide for magnesium rechargeable batteries
journal, August 2017
- Yoo, Hyun Deog; Liang, Yanliang; Dong, Hui
- Nature Communications, Vol. 8, Issue 1
High magnesium mobility in ternary spinel chalcogenides
journal, November 2017
- Canepa, Pieremanuele; Bo, Shou-Hang; Sai Gautam, Gopalakrishnan
- Nature Communications, Vol. 8, Issue 1
Construction of ground-state preserving sparse lattice models for predictive materials simulations
journal, August 2017
- Huang, Wenxuan; Urban, Alexander; Rong, Ziqin
- npj Computational Materials, Vol. 3, Issue 1
Bayesian-Driven First-Principles Calculations for Accelerating Exploration of Fast Ion Conductors for Rechargeable Battery Application
journal, April 2018
- Jalem, Randy; Kanamori, Kenta; Takeuchi, Ichiro
- Scientific Reports, Vol. 8, Issue 1
A crystalline Cu–Sn–S framework for high-performance lithium storage
journal, January 2015
- Nie, Lina; Zhang, Yu; Ye, Kaiqi
- Journal of Materials Chemistry A, Vol. 3, Issue 38
A key concept of utilization of both non-Grignard magnesium chloride and imide salts for rechargeable Mg battery electrolytes
journal, January 2017
- Mandai, Toshihiko; Akita, Yasuhiro; Yagi, Shunsuke
- Journal of Materials Chemistry A, Vol. 5, Issue 7
Controlled hydroxy-fluorination reaction of anatase to promote Mg 2+ mobility in rechargeable magnesium batteries
journal, January 2018
- Ma, Jiwei; Koketsu, Toshinari; Morgan, Benjamin. J.
- Chemical Communications, Vol. 54, Issue 72
Electrochemical calcium extraction from 1D-Ca 3 Co 2 O 6
journal, January 2018
- Tchitchekova, Deyana S.; Frontera, Carlos; Ponrouch, Alexandre
- Dalton Transactions, Vol. 47, Issue 33
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
Exfoliation, point defects and hydrogen storage properties of monolayer TiS 3 : an ab initio study
journal, January 2018
- Arsentev, M. Yu.; Petrov, A. V.; Missyul, A. B.
- RSC Advances, Vol. 8, Issue 46
A nonaqueous potassium-ion hybrid capacitor enabled by two-dimensional diffusion pathways of dipotassium terephthalate
journal, January 2019
- Luo, Yuwen; Liu, Luojia; Lei, Kaixiang
- Chemical Science, Vol. 10, Issue 7
Three-dimensional hollow spheres of the tetragonal-spinel MgMn 2 O 4 cathode for high-performance magnesium ion batteries
journal, January 2018
- Tao, Shi; Huang, Weifeng; Liu, Yushen
- Journal of Materials Chemistry A, Vol. 6, Issue 18
Computational investigation of chalcogenide spinel conductors for all-solid-state Mg batteries
journal, January 2020
- Koettgen, Julius; Bartel, Christopher J.; Ceder, Gerbrand
- Chemical Communications, Vol. 56, Issue 13
Crystal water for high performance layered manganese oxide cathodes in aqueous rechargeable zinc batteries
journal, January 2019
- Nam, Kwan Woo; Kim, Heejin; Choi, Jin Hyeok
- Energy & Environmental Science, Vol. 12, Issue 6
Different positive electrode materials in organic and aqueous systems for aluminium ion batteries
journal, January 2019
- Ru, Yue; Zheng, Shasha; Xue, Huaiguo
- Journal of Materials Chemistry A, Vol. 7, Issue 24
Multivalent metal ion hybrid capacitors: a review with a focus on zinc-ion hybrid capacitors
journal, January 2019
- Dong, Liubing; Yang, Wang; Yang, Wu
- Journal of Materials Chemistry A, Vol. 7, Issue 23
Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies
journal, March 2017
- Green, M. L.; Choi, C. L.; Hattrick-Simpers, J. R.
- Applied Physics Reviews, Vol. 4, Issue 1
Towards Al 3+ Mobility in Crystalline Solids: Critical Review and Analysis
journal, April 2019
- Nestler, Tina; Fedotov, Stanislav; Leisegang, Tilmann
- Critical Reviews in Solid State and Materials Sciences, Vol. 44, Issue 4
Energy storage through intercalation reactions: electrodes for rechargeable batteries
journal, December 2016
- Massé, Robert C.; Liu, Chaofeng; Li, Yanwei
- National Science Review, Vol. 4, Issue 1
Post-Li batteries: promises and challenges
journal, July 2019
- Ponrouch, Alexandre; Palacín, M. Rosa
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2152
Understanding intercalation compounds for sodium-ion batteries and beyond
journal, July 2019
- Kaufman, Jonas L.; Vinckevičiūtė, Julija; Krishna Kolli, Sanjeev
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2152
The Solid-Electrolyte Interphase Formation Reactions of Ethylene Sulfate and Its Synergistic Chemistry with Prop-1-ene-1,3-Sultone in Lithium-Ion Cells
journal, January 2017
- Hall, David S.; Allen, J. P.; Glazier, Stephen L.
- Journal of The Electrochemical Society, Vol. 164, Issue 14
On the Reliability of Half-Cell Tests for Monovalent (Li + , Na + ) and Divalent (Mg 2+ , Ca 2+ ) Cation Based Batteries
journal, January 2017
- Tchitchekova, D. S.; Monti, D.; Johansson, P.
- Journal of The Electrochemical Society, Vol. 164, Issue 7
Widening Electrochemical Window of Mg Salt by Weakly Coordinating Perfluoroalkoxyaluminate Anion for Mg Battery Electrolyte
journal, January 2019
- Lau, Ka-Cheong; Seguin, Trevor J.; Carino, Emily V.
- Journal of The Electrochemical Society, Vol. 166, Issue 8
Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective
journal, December 2017
- Kulish, Vadym; Koch, Daniel; Manzhos, Sergei
- Energies, Vol. 10, Issue 12
Calcium-Ion Batteries: Current State-of-the-Art and Future Perspectives
journal, July 2018
- Gummow, Rosalind J.; Vamvounis, George; Kannan, M. Bobby
- Advanced Materials, Vol. 30, Issue 39
Reversible Multivalent (Monovalent, Divalent, Trivalent) Ion Insertion in Open Framework Materials
journal, April 2015
- Wang, Richard Y.; Shyam, Badri; Stone, Kevin H.
- Advanced Energy Materials, Vol. 5, Issue 12
Critical Requirements for Rapid Charging of Rechargeable Al- and Li-Ion Batteries
journal, July 2015
- Lee, Sanghan; Cho, Jaephil
- Angewandte Chemie International Edition, Vol. 54, Issue 33
Insight into the Anchoring and Catalytic Effects of VO 2 and VS 2 Nanosheets as Sulfur Cathode Hosts for Li–S Batteries
journal, September 2019
- Wang, Dashuai; Zhao, Shou; Li, Fei
- ChemSusChem, Vol. 12, Issue 20
Vanadium-Based Cathode Materials for Rechargeable Multivalent Batteries: Challenges and Opportunities
journal, June 2018
- Tang, Han; Peng, Zhuo; Wu, Lu
- Electrochemical Energy Reviews, Vol. 1, Issue 2
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
An effective method to screen sodium-based layered materials for sodium ion batteries
journal, March 2018
- Zhang, Xu; Zhang, Zihe; Yao, Sai
- npj Computational Materials, Vol. 4, Issue 1
Mg 2+ storage and mobility in anatase TiO 2 : the role of frustrated coordination
journal, January 2019
- McColl, Kit; Corà, Furio
- Journal of Materials Chemistry A, Vol. 7, Issue 8
Modifications in coordination structure of Mg[TFSA] 2 -based supporting salts for high-voltage magnesium rechargeable batteries
journal, January 2019
- Mandai, Toshihiko; Tatesaka, Kenji; Soh, Kenya
- Physical Chemistry Chemical Physics, Vol. 21, Issue 23
First-principles study on screening doped TiO 2 (B) as an anode material with high conductivity and low lithium transport resistance for lithium-ion batteries
journal, January 2019
- Gao, Denglei; Wang, Yanlei; Kong, Jing
- Physical Chemistry Chemical Physics, Vol. 21, Issue 32
Discovery and design of lithium battery materials via high-throughput modeling
journal, December 2018
- Wang, Xuelong; Xiao, Ruijuan; Li, Hong
- Chinese Physics B, Vol. 27, Issue 12
Potential-Dependent, Switchable Ion Selectivity in Aqueous Media Using Titanium Disulfide
collection, January 2018
- Srimuk, Pattarachai; Lee, Juhan; Fleischmann, Simon
- Universität des Saarlandes
Solvate Ionic Liquids for Li, Na, K, and Mg Batteries
journal, October 2018
- Mandai, Toshihiko; Dokko, Kaoru; Watanabe, Masayoshi
- The Chemical Record, Vol. 19, Issue 4
Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries
journal, July 2019
- Torres, A.; Luque, F. J.; Tortajada, J.
- Scientific Reports, Vol. 9, Issue 1
Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries
journal, January 2019
- Yao, Zhenpeng; Hegde, Vinay I.; Aspuru-Guzik, Alán
- Advanced Energy Materials, Vol. 9, Issue 9
Data‐Driven Materials Exploration for Li‐Ion Conductive Ceramics by Exhaustive and Informatics‐Aided Computations
journal, November 2018
- Nakayama, Masanobu; Kanamori, Kenta; Nakano, Koki
- The Chemical Record, Vol. 19, Issue 4
On the Balance of Intercalation and Conversion Reactions in Battery Cathodes
text, January 2018
- Hannah, Daniel C.; Gautam, Gopalakrishnan Sai; Canepa, Pieremanuele
- arXiv
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