Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase

Young, Joshua; Smeu, Manuel

doi:10.1002/adts.202100018

Title: Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase

Journal Article · 08 July 2021 · Advanced Theory and Simulations

DOI: https://doi.org/10.1002/adts.202100018 · OSTI ID:1807591

^[1];

^[2]

Department of Chemical and Materials Engineering New Jersey Institute of Technology 138 Warren Street Newark NJ 07105 USA
Department of Physics Binghamton University ‐ SUNY 4400 Vestal Parkway East Binghamton NY 13902 USA

Abstract Calcium ion batteries are gaining attention as alternatives to lithium‐ion technology because they offer comparable properties at reduced cost and improved safety. However, progress has been limited because of the inability to efficiently and reversibly plate and strip Ca metal anodes in organic electrolytes. Moreover, the inorganic components of the solid‐electrolyte interphase (SEI) that form via decomposition of the electrolyte often do not allow for the diffusion of Ca ions. In this work, an approach combining density functional theory and ab initio molecular dynamics (AIMD) simulations is utilized to show that the use of a preformed artificial SEI layer of amorphous can potentially prevent electrolyte decomposition. First, Ca is shown to be able to intercalate into an amorphous layer (up to Ca _1.5 Al ₂ O ₃ ) and diffuse through on a reasonable time scale. Through calculation of the density of states, the system is found to remain insulating up to the equilibrium stoichiometry. Finally, AIMD simulations with a realistic organic electrolyte environment are used to show that this calcinated layer completely prevents the decomposition of solvent molecules. This approach can provide a route to efficient rechargeable Ca ion batteries, paving the way for cheap large‐scale energy storage.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

OSTI ID:: 1807591

Journal Information:: Advanced Theory and Simulations, Journal Name: Advanced Theory and Simulations Journal Issue: 8 Vol. 4; ISSN 2513-0390

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

References (76)

An Artificial Solid Electrolyte Interphase Layer for Stable Lithium Metal Anodes Li, Nian-Wu; Yin, Ya-Xia; Yang, Chun-Peng Advanced Materials, Vol. 28, Issue 9 https://doi.org/10.1002/adma.201504526	journal	December 2015
An Overview and Future Perspectives of Aluminum Batteries Elia, Giuseppe Antonio; Marquardt, Krystan; Hoeppner, Katrin Advanced Materials, Vol. 28, Issue 35 https://doi.org/10.1002/adma.201601357	journal	June 2016
A Novel Calcium-Ion Battery Based on Dual-Carbon Configuration with High Working Voltage and Long Cycling Life Wu, Shi; Zhang, Fan; Tang, Yongbing Advanced Science, Vol. 5, Issue 8 https://doi.org/10.1002/advs.201701082	journal	April 2018
Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries Yao, Zhenpeng; Hegde, Vinay I.; Aspuru-Guzik, Alán Advanced Energy Materials, Vol. 9, Issue 9 https://doi.org/10.1002/aenm.201802994	journal	January 2019
A Calcium‐Ion Hybrid Energy Storage Device with High Capacity and Long Cycling Life under Room Temperature Wu, Nanzhong; Yao, Wenjiao; Song, Xiaohe Advanced Energy Materials, Vol. 9, Issue 16 https://doi.org/10.1002/aenm.201803865	journal	February 2019
Current Understanding of Nonaqueous Electrolytes for Calcium‐Based Batteries Melemed, Aaron M.; Khurram, Aliza; Gallant, Betar M. Batteries & Supercaps, Vol. 3, Issue 7 https://doi.org/10.1002/batt.201900219	journal	March 2020
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Rechargeable Calcium–Sulfur Batteries Enabled by an Efficient Borate‐Based Electrolyte Li, Zhenyou; Vinayan, Bhaghavathi Parambath; Diemant, Thomas Small, Vol. 16, Issue 39 https://doi.org/10.1002/smll.202001806	journal	August 2020
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Electrochemical characteristics of calcium in organic electrolyte solutions and vanadium oxides as calcium hosts Hayashi, M.; Arai, H.; Ohtsuka, H. Journal of Power Sources, Vol. 119-121 https://doi.org/10.1016/S0378-7753(03)00307-0	journal	June 2003
On the road toward calcium-based batteries Ponrouch, A.; Palacin, M. R. Current Opinion in Electrochemistry, Vol. 9 https://doi.org/10.1016/j.coelec.2018.02.001	journal	June 2018
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Artificial solid-electrolyte interphase (SEI) for improved cycleability and safety of lithium–ion cells for EV applications Menkin, S.; Golodnitsky, D.; Peled, E. Electrochemistry Communications, Vol. 11, Issue 9 https://doi.org/10.1016/j.elecom.2009.07.019	journal	September 2009
Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2 Ponrouch, A.; Tchitchekova, D.; Frontera, C. Electrochemistry Communications, Vol. 66 https://doi.org/10.1016/j.elecom.2016.03.004	journal	May 2016
Advancing towards a veritable calcium-ion battery: CaCo2O4 positive electrode material Cabello, Marta; Nacimiento, Francisco; González, José R. Electrochemistry Communications, Vol. 67 https://doi.org/10.1016/j.elecom.2016.03.016	journal	June 2016
Electrochemical intercalation of Ca2+ ions into TiS2 in organic electrolytes at room temperature Lee, Changhee; Jeong, Yun-Taek; Nogales, Paul Maldonado Electrochemistry Communications, Vol. 98 https://doi.org/10.1016/j.elecom.2018.12.003	journal	January 2019
Reversible Calcium Ion Batteries Using a Dehydrated Prussian Blue Analogue Cathode Tojo, Tomohiro; Sugiura, Yosuke; Inada, Ryoji Electrochimica Acta, Vol. 207 https://doi.org/10.1016/j.electacta.2016.04.159	journal	July 2016
Multivalent rechargeable batteries Ponrouch, A.; Bitenc, J.; Dominko, R. Energy Storage Materials, Vol. 20 https://doi.org/10.1016/j.ensm.2019.04.012	journal	July 2019
Advancing Lithium Metal Batteries Liu, Bin; Zhang, Ji-Guang; Xu, Wu Joule, Vol. 2, Issue 5 https://doi.org/10.1016/j.joule.2018.03.008	journal	May 2018
Potassium barium hexacyanoferrate – A potential cathode material for rechargeable calcium ion batteries Padigi, Prasanna; Goncher, Gary; Evans, David Journal of Power Sources, Vol. 273 https://doi.org/10.1016/j.jpowsour.2014.09.101	journal	January 2015
A simple composite protective layer coating that enhances the cycling stability of lithium metal batteries Lee, Hongkyung; Lee, Dong Jin; Kim, Yun-Jung Journal of Power Sources, Vol. 284 https://doi.org/10.1016/j.jpowsour.2015.03.004	journal	June 2015
Theoretical investigation of Chevrel phase materials for cathodes accommodating Ca2+ ions Smeu, Manuel; Hossain, Md Sazzad; Wang, Zi Journal of Power Sources, Vol. 306 https://doi.org/10.1016/j.jpowsour.2015.12.009	journal	February 2016
TiSe2 cathode for beyond Li-ion batteries Juran, Taylor R.; Smeu, Manuel Journal of Power Sources, Vol. 436 https://doi.org/10.1016/j.jpowsour.2019.226813	journal	October 2019
Improved Cycle Life and Stability of Lithium Metal Anodes through Ultrathin Atomic Layer Deposition Surface Treatments Kazyak, Eric; Wood, Kevin N.; Dasgupta, Neil P. Chemistry of Materials, Vol. 27, Issue 18 https://doi.org/10.1021/acs.chemmater.5b02789	journal	September 2015
Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges Canepa, Pieremanuele; Sai Gautam, Gopalakrishnan; Hannah, Daniel C. Chemical Reviews, Vol. 117, Issue 5 https://doi.org/10.1021/acs.chemrev.6b00614	journal	February 2017
Toward Safe Lithium Metal Anode in Rechargeable Batteries: A Review Cheng, Xin-Bing; Zhang, Rui; Zhao, Chen-Zi Chemical Reviews, Vol. 117, Issue 15 https://doi.org/10.1021/acs.chemrev.7b00115	journal	July 2017
Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries Martinez de la Hoz, Julibeth M.; Soto, Fernando A.; Balbuena, Perla B. The Journal of Physical Chemistry C, Vol. 119, Issue 13 https://doi.org/10.1021/acs.jpcc.5b01228	journal	March 2015
Density Functional Theory Modeling of MnO ₂ Polymorphs as Cathodes for Multivalent Ion Batteries Juran, Taylor R.; Young, Joshua; Smeu, Manuel The Journal of Physical Chemistry C, Vol. 122, Issue 16 https://doi.org/10.1021/acs.jpcc.8b00918	journal	March 2018
Calcium-Ion Batteries: Identifying Ideal Electrolytes for Next-Generation Energy Storage Using Computational Analysis Shakourian-Fard, Mehdi; Kamath, Ganesh; Taimoory, S. Maryamdokht The Journal of Physical Chemistry C, Vol. 123, Issue 26 https://doi.org/10.1021/acs.jpcc.9b01655	journal	May 2019
Cation Solvation and Physicochemical Properties of Ca Battery Electrolytes Forero-Saboya, J. D.; Marchante, E.; Araujo, R. B. The Journal of Physical Chemistry C, Vol. 123, Issue 49 https://doi.org/10.1021/acs.jpcc.9b07308	journal	November 2019
Ca Cobaltites as Potential Cathode Materials for Rechargeable Ca-Ion Batteries: Theory and Experiment Park, Haesun; Cui, Yanjie; Kim, Sanghyeon The Journal of Physical Chemistry C, Vol. 124, Issue 11 https://doi.org/10.1021/acs.jpcc.9b11192	journal	February 2020
Ethylene Carbonate-Based Electrolyte Decomposition and Solid–Electrolyte Interphase Formation on Ca Metal Anodes Young, Joshua; Smeu, Manuel The Journal of Physical Chemistry Letters, Vol. 9, Issue 12 https://doi.org/10.1021/acs.jpclett.8b01261	journal	June 2018
Comparative Study of Ethylene Carbonate-Based Electrolyte Decomposition at Li, Ca, and Al Anode Interfaces Young, Joshua; Kulick, Peter M.; Juran, Taylor R. ACS Applied Energy Materials, Vol. 2, Issue 3 https://doi.org/10.1021/acsaem.8b01707	journal	February 2019
Plating and Stripping Calcium at Room Temperature in an Ionic-Liquid Electrolyte Biria, Saeid; Pathreeker, Shreyas; Genier, Francielli S. ACS Applied Energy Materials, Vol. 3, Issue 3 https://doi.org/10.1021/acsaem.9b02529	journal	February 2020
Ca ²⁺ -Based Dual-Carbon Batteries in Ternary Ionic Liquid Electrolytes Prabakar, S. J. Richard; Sohn, Kee-Sun; Pyo, Myoungho ACS Applied Materials & Interfaces, Vol. 12, Issue 14 https://doi.org/10.1021/acsami.0c01354	journal	March 2020
Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework Cheng, Jianli; Sivonxay, Eric; Persson, Kristin A. ACS Applied Materials & Interfaces, Vol. 12, Issue 31 https://doi.org/10.1021/acsami.0c10000	journal	July 2020
Practical Aqueous Calcium-Ion Battery Full-Cells for Future Stationary Storage Adil, Md.; Sarkar, Ananta; Roy, Amlan ACS Applied Materials & Interfaces, Vol. 12, Issue 10 https://doi.org/10.1021/acsami.9b20129	journal	February 2020
A Highly Conductive and Thermally Stable Ionic Liquid Gel Electrolyte for Calcium-Ion Batteries Biria, Saeid; Pathreeker, Shreyas; Genier, Francielli S. ACS Applied Polymer Materials, Vol. 2, Issue 6 https://doi.org/10.1021/acsapm.9b01223	journal	April 2020
Current-Density-Dependent Electroplating in Ca Electrolytes: From Globules to Dendrites Pu, Shengda D.; Gong, Chen; Gao, Xiangwen ACS Energy Letters, Vol. 5, Issue 7 https://doi.org/10.1021/acsenergylett.0c01153	journal	June 2020
Next-Generation Lithium Metal Anode Engineering via Atomic Layer Deposition Kozen, Alexander C.; Lin, Chuan-Fu; Pearse, Alexander J. ACS Nano, Vol. 9, Issue 6 https://doi.org/10.1021/acsnano.5b02166	journal	May 2015
Quest for Nonaqueous Multivalent Secondary Batteries: Magnesium and Beyond Muldoon, John; Bucur, Claudiu B.; Gregory, Thomas Chemical Reviews, Vol. 114, Issue 23 https://doi.org/10.1021/cr500049y	journal	October 2014
Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies Leung, Kevin; Qi, Yue; Zavadil, Kevin R. Journal of the American Chemical Society, Vol. 133, Issue 37 https://doi.org/10.1021/ja205119g	journal	September 2011
How Do Li Atoms Pass through the Al ₂ O ₃ Coating Layer during Lithiation in Li-ion Batteries? Jung, Sung Chul; Han, Young-Kyu The Journal of Physical Chemistry Letters, Vol. 4, Issue 16 https://doi.org/10.1021/jz401231e	journal	July 2013
In Situ Transmission Electron Microscopy Observation of Pulverization of Aluminum Nanowires and Evolution of the Thin Surface Al ₂ O ₃ Layers during Lithiation–Delithiation Cycles Liu, Yang; Hudak, Nicholas S.; Huber, Dale L. Nano Letters, Vol. 11, Issue 10 https://doi.org/10.1021/nl202088h	journal	October 2011
Ultrathin Two-Dimensional Atomic Crystals as Stable Interfacial Layer for Improvement of Lithium Metal Anode Yan, Kai; Lee, Hyun-Wook; Gao, Teng Nano Letters, Vol. 14, Issue 10 https://doi.org/10.1021/nl503125u	journal	September 2014
Sodium Ion Diffusion in Al ₂ O ₃ : A Distinct Perspective Compared with Lithium Ion Diffusion Jung, Sung Chul; Kim, Hyung-Jin; Choi, Jang Wook Nano Letters, Vol. 14, Issue 11 https://doi.org/10.1021/nl503169v	journal	October 2014
The rechargeable revolution: A better battery Van Noorden, Richard Nature, Vol. 507, Issue 7490 https://doi.org/10.1038/507026a	journal	March 2014
Towards a calcium-based rechargeable battery Ponrouch, A.; Frontera, C.; Bardé, F. Nature Materials, Vol. 15, Issue 2 https://doi.org/10.1038/nmat4462	journal	October 2015
Plating and stripping calcium in an organic electrolyte Wang, Da; Gao, Xiangwen; Chen, Yuhui Nature Materials, Vol. 17, Issue 1 https://doi.org/10.1038/nmat5036	journal	November 2017
Computational understanding of Li-ion batteries Urban, Alexander; Seo, Dong-Hwa; Ceder, Gerbrand npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.2	journal	March 2016
Statistical variances of diffusional properties from ab initio molecular dynamics simulations He, Xingfeng; Zhu, Yizhou; Epstein, Alexander npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0074-y	journal	April 2018
An artificial interphase enables reversible magnesium chemistry in carbonate electrolytes Son, Seoung-Bum; Gao, Tao; Harvey, Steve P. Nature Chemistry, Vol. 10, Issue 5 https://doi.org/10.1038/s41557-018-0019-6	journal	April 2018
Reversible calcium alloying enables a practical room-temperature rechargeable calcium-ion battery with a high discharge voltage Wang, Meng; Jiang, Chunlei; Zhang, Songquan Nature Chemistry, Vol. 10, Issue 6 https://doi.org/10.1038/s41557-018-0045-4	journal	April 2018
Combined economic and technological evaluation of battery energy storage for grid applications Davies, D. M.; Verde, M. G.; Mnyshenko, O. Nature Energy, Vol. 4, Issue 1 https://doi.org/10.1038/s41560-018-0290-1	journal	December 2018
Polymer–inorganic solid–electrolyte interphase for stable lithium metal batteries under lean electrolyte conditions Gao, Yue; Yan, Zhifei; Gray, Jennifer L. Nature Materials, Vol. 18, Issue 4 https://doi.org/10.1038/s41563-019-0305-8	journal	March 2019
2D MoS2 as an efficient protective layer for lithium metal anodes in high-performance Li–S batteries Cha, Eunho; Patel, Mumukshu D.; Park, Juhong Nature Nanotechnology, Vol. 13, Issue 4 https://doi.org/10.1038/s41565-018-0061-y	journal	February 2018
A comprehensive review of sodium layered oxides: powerful cathodes for Na-ion batteries Han, Man Huon; Gonzalo, Elena; Singh, Gurpreet Energy & Environmental Science, Vol. 8, Issue 1 https://doi.org/10.1039/C4EE03192J	journal	January 2015
Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo ₆ S ₈ cathode Juran, Taylor R.; Smeu, Manuel Physical Chemistry Chemical Physics, Vol. 19, Issue 31 https://doi.org/10.1039/C7CP03378H	journal	January 2017
Lithium metal protected by atomic layer deposition metal oxide for high performance anodes Chen, Lin; Connell, Justin G.; Nie, Anmin Journal of Materials Chemistry A, Vol. 5, Issue 24 https://doi.org/10.1039/C7TA03116E	journal	January 2017
Appraisal of calcium ferrites as cathodes for calcium rechargeable batteries: DFT, synthesis, characterization and electrochemistry of Ca ₄ Fe ₉ O ₁₇ Black, Ashley P.; Torres, Arturo; Frontera, Carlos Dalton Transactions, Vol. 49, Issue 8 https://doi.org/10.1039/C9DT04688G	journal	January 2020
Alkoxy-functionalized ionic liquid electrolytes: understanding ionic coordination of calcium ion speciation for the rational design of calcium electrolytes Gao, Xinpei; Liu, Xu; Mariani, Alessandro Energy & Environmental Science, Vol. 13, Issue 8 https://doi.org/10.1039/D0EE00831A	journal	January 2020
Understanding the nature of the passivation layer enabling reversible calcium plating Forero-Saboya, Juan; Davoisne, Carine; Dedryvère, Rémi Energy & Environmental Science, Vol. 13, Issue 10 https://doi.org/10.1039/D0EE02347G	journal	January 2020
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Accurate and efficient algorithm for Bader charge integration Yu, Min; Trinkle, Dallas R. The Journal of Chemical Physics, Vol. 134, Issue 6 https://doi.org/10.1063/1.3553716	journal	February 2011
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Understanding band gaps of solids in generalized Kohn–Sham theory Perdew, John P.; Yang, Weitao; Burke, Kieron Proceedings of the National Academy of Sciences, Vol. 114, Issue 11 https://doi.org/10.1073/pnas.1621352114	journal	March 2017
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Electrical Energy Storage for the Grid: A Battery of Choices Dunn, B.; Kamath, H.; Tarascon, J. -M. Science, Vol. 334, Issue 6058 https://doi.org/10.1126/science.1212741	journal	November 2011
The Electrochemical Behavior of Calcium Electrodes in a Few Organic Electrolytes Aurbach, D. Journal of The Electrochemical Society, Vol. 138, Issue 12 https://doi.org/10.1149/1.2085455	journal	January 1991
On the Reliability of Half-Cell Tests for Monovalent (Li ⁺ , Na ⁺ ) and Divalent (Mg ²⁺ , Ca ²⁺ ) Cation Based Batteries Tchitchekova, D. S.; Monti, D.; Johansson, P. Journal of The Electrochemical Society, Vol. 164, Issue 7 https://doi.org/10.1149/2.0411707jes	journal	January 2017
Review—SEI: Past, Present and Future Peled, E.; Menkin, S. Journal of The Electrochemical Society, Vol. 164, Issue 7 https://doi.org/10.1149/2.1441707jes	journal	January 2017
Multivalent Batteries—Prospects for High Energy Density: Ca Batteries Monti, Damien; Ponrouch, Alexandre; Araujo, Rafael B. Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00079	journal	February 2019

Similar Records

Surface Electrolyte Interphase Control on Magnetite, Fe3O4, Electrodes: Impact on Electrochemistry

Journal Article · 2017 · MRS Advances · OSTI ID:1470272

Housel, Lisa M.; Abraham, Alyson; Renderos, Genesis D.; +3 more

Tuning the Solid Electrolyte Interphase for Selective Li‐ and Na‐Ion Storage in Hard Carbon

Journal Article · 2017 · Advanced Materials · OSTI ID:1401893

Soto, Fernando A.; Yan, Pengfei; Engelhard, Mark H.; +10 more

Artificial Solid Electrolyte Interphase to Address the Electrochemical Degradation of Silicon Electrodes

Journal Article · 2013 · ACS Applied Materials & Interfaces · OSTI ID:1136803

Dudney, Nancy J; Nanda, Jagjit; Liang, Chengdu; +1 more

Title: Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase

Citation Formats

References (76)

Similar Records

Related Subjects