The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics

Rajput, Nav Nidhi; Qu, Xiaohui; Sa, Niya; Burrell, Anthony K.; Persson, Kristin A.

doi:10.1021/jacs.5b01004

Title: The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics

Journal Article · Tue Feb 10 00:00:00 EST 2015 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.5b01004· OSTI ID:1512118

Rajput, Nav Nidhi ^[1]; Qu, Xiaohui ^[1]; Sa, Niya ^[2]; Burrell, Anthony K. ^[2]; Persson, Kristin A. ^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Environmental Energy Technology Division
Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences & Engineering

Here in this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectric constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg²⁺ → Mg⁺), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI exhibits a significant bond weakening while paired with the transient, partially reduced Mg⁺. In contrast, BH₄^$$-$$ and BF₄^$$-$$ are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Joint Center for Energy Storage Research (JCESR)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1512118

Alternate ID(s):: OSTI ID: 1253577

Journal Information:: Journal of the American Chemical Society, Vol. 137, Issue 9; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 212 works

Citation information provided by
Web of Science

References (67)

The lithium intercalates of the transition metal dichalcogenides Whittingham, M. Stanley; Gamble, Fred R. Materials Research Bulletin, Vol. 10, Issue 5 https://doi.org/10.1016/0025-5408(75)90006-9	journal	May 1975
Mechanism of Reduction of the Fluorographite Cathode Whittingham, M. Stanley Journal of The Electrochemical Society, Vol. 122, Issue 4 https://doi.org/10.1149/1.2134252	journal	January 1975
Topochemical reactions of rutile related structures with lithium Murphy, D. W.; Di Salvo, F. J.; Carides, J. N. Materials Research Bulletin, Vol. 13, Issue 12 https://doi.org/10.1016/0025-5408(78)90131-9	journal	December 1978
Issues and challenges facing rechargeable lithium batteries Tarascon, J.-M.; Armand, M. Nature, Vol. 414, Issue 6861, p. 359-367 https://doi.org/10.1038/35104644	journal	November 2001
Rechargeable magnesium battery: Current status and key challenges for the future Saha, Partha; Datta, Moni Kanchan; Velikokhatnyi, Oleg I. Progress in Materials Science, Vol. 66 https://doi.org/10.1016/j.pmatsci.2014.04.001	journal	October 2014
The magnesium and magnesium amalgam electrodes in aprotic organic solvents a kinetic study Brown, O. R.; McIntyre, R. Electrochimica Acta, Vol. 30, Issue 5 https://doi.org/10.1016/0013-4686(85)80104-3	journal	May 1985
On the electrochemical behavior of magnesium electrodes in polar aprotic electrolyte solutions Lu, Z.; Schechter, A.; Moshkovich, M. Journal of Electroanalytical Chemistry, Vol. 466, Issue 2, p. 203-217 https://doi.org/10.1016/S0022-0728(99)00146-1	journal	May 1999
The Kinetics of the Magnesium Electrode in Thionyl Chloride Solutions Peled, E.; Straze, H. Journal of The Electrochemical Society, Vol. 124, Issue 7 https://doi.org/10.1149/1.2133474	journal	July 1977
The electrodeposition of magnesium using solutions of organomagnesium halides, amidomagnesium halides and magnesium organoborates Liebenow, C.; Yang, Z.; Lobitz, P. Electrochemistry Communications, Vol. 2, Issue 9 https://doi.org/10.1016/S1388-2481(00)00094-1	journal	September 2000
Note on the Electrodeposition of Magnesium from an Organic Solution of a Magnesium-Boron Complex Brenner, Abner Journal of The Electrochemical Society, Vol. 118, Issue 1 https://doi.org/10.1149/1.2407964	journal	January 1971
Nonaqueous Electrochemistry of Magnesium Gregory, Thomas D.; Hoffman, Ronald J.; Winterton, Richard C. Journal of The Electrochemical Society, Vol. 137, Issue 3, p. 775-780 https://doi.org/10.1149/1.2086553	journal	January 1990
Prototype systems for rechargeable magnesium batteries Aurbach, D.; Lu, Z.; Schechter, A. Nature, Vol. 407, Issue 6805, p. 724-727 https://doi.org/10.1038/35037553	journal	October 2000
Progress in Rechargeable Magnesium Battery Technology Aurbach, D.; Suresh, G. S.; Levi, E. Advanced Materials, Vol. 19, Issue 23 https://doi.org/10.1002/adma.200701495	journal	December 2007
Novel, electrolyte solutions comprising fully inorganic salts with high anodic stability for rechargeable magnesium batteries Doe, Robert E.; Han, Ruoban; Hwang, Jaehee Chemical Communications, Vol. 50, Issue 2, p. 243-245 https://doi.org/10.1039/C3CC47896C	journal	January 2014
Electrolyte roadblocks to a magnesium rechargeable battery Muldoon, John; Bucur, Claudiu B.; Oliver, Allen G. Energy & Environmental Science, Vol. 5, Issue 3, p. 5941-5950 https://doi.org/10.1039/c2ee03029b	journal	January 2012
Structure and compatibility of a magnesium electrolyte with a sulphur cathode Kim, Hee Soo; Arthur, Timothy S.; Allred, Gary D. Nature Communications, Vol. 2, Article No. 427 https://doi.org/10.1038/ncomms1435	journal	August 2011
Coordination Chemistry in magnesium battery electrolytes: how ligands affect their performance Shao, Yuyan; Liu, Tianbiao; Li, Guosheng Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep03130	journal	November 2013
Electrolytic characteristics of ethylene carbonate–diglyme-based electrolytes for lithium batteries Geoffroy, I.; Willmann, P.; Mesfar, K. Electrochimica Acta, Vol. 45, Issue 13 https://doi.org/10.1016/S0013-4686(99)00431-4	journal	March 2000
Glyme-based nonaqueous electrolytes for rechargeable lithium cells Tobishima, S.; Morimoto, H.; Aoki, M. Electrochimica Acta, Vol. 49, Issue 6 https://doi.org/10.1016/j.electacta.2003.10.009	journal	March 2004
The challenge of developing rechargeable magnesium batteries Shterenberg, Ivgeni; Salama, Michael; Gofer, Yossi MRS Bulletin, Vol. 39, Issue 5 https://doi.org/10.1557/mrs.2014.61	journal	May 2014
Magnesium Borohydride: From Hydrogen Storage to Magnesium Battery Mohtadi, Rana; Matsui, Masaki; Arthur, Timothy S. Angewandte Chemie International Edition, Vol. 51, Issue 39, p. 9780-9783 https://doi.org/10.1002/anie.201204913	journal	August 2012
Highly Reversible Mg Insertion in Nanostructured Bi for Mg Ion Batteries Shao, Yuyan; Gu, Meng; Li, Xiaolin Nano Letters, Vol. 14, Issue 1 https://doi.org/10.1021/nl403874y	journal	December 2013
Electrodeposited Bi, Sb and Bi1-xSbx alloys as anodes for Mg-ion batteries Arthur, Timothy S.; Singh, Nikhilendra; Matsui, Masaki Electrochemistry Communications, Vol. 16, Issue 1 https://doi.org/10.1016/j.elecom.2011.12.010	journal	March 2012
Evaluation of Mg[N(SO ₂ CF ₃ ) ₂ ] ₂ /Acetonitrile Electrolyte for Use in Mg-Ion Cells Tran, Tuan T.; Lamanna, W. M.; Obrovac, M. N. Journal of The Electrochemical Society, Vol. 159, Issue 12 https://doi.org/10.1149/2.012301jes	journal	January 2012
Structural Analysis of Electrolyte Solutions for Rechargeable Mg Batteries by Stereoscopic Means and DFT Calculations Pour, Nir; Gofer, Yossi; Major, Dan T. Journal of the American Chemical Society, Vol. 133, Issue 16 https://doi.org/10.1021/ja1098512	journal	April 2011
Magnesium(II) Bis(trifluoromethane sulfonyl) Imide-Based Electrolytes with Wide Electrochemical Windows for Rechargeable Magnesium Batteries Ha, Se-Young; Lee, Yong-Won; Woo, Sang Won ACS Applied Materials & Interfaces, Vol. 6, Issue 6, p. 4063-4073 https://doi.org/10.1021/am405619v	journal	March 2014
Plating of magnesium from organic solvents Lossius, Lorentz Petter; Emmenegger, Franzpeter Electrochimica Acta, Vol. 41, Issue 3, p. 445-447 https://doi.org/10.1016/0013-4686(95)00326-6	journal	February 1996
Ions and Ion Pairs. Their Meaning and Significance in Organic Reactions Szwarc, Michael Pure and Applied Chemistry, Vol. 48, Issue 3 https://doi.org/10.1351/pac197648030247	journal	January 1976
Complex Nature of Ionic Coordination in Magnesium Ionic Liquid-Based Electrolytes: Solvates with Mobile Mg ²⁺ Cations Giffin, Guinevere A.; Moretti, Arianna; Jeong, Sangsik The Journal of Physical Chemistry C, Vol. 118, Issue 19 https://doi.org/10.1021/jp502354h	journal	May 2014
Propensity for the Air/Water Interface and Ion Pairing in Magnesium Acetate vs Magnesium Nitrate Solutions: Molecular Dynamics Simulations and Surface Tension Measurements Minofar, Babak; Vácha, Robert; Wahab, Abdul The Journal of Physical Chemistry B, Vol. 110, Issue 32 https://doi.org/10.1021/jp060627p	journal	August 2006
Tetraphenylborate Anion as a Phenylating Agent: Chemical and Electrochemical Reactivity of BPh4--Rh Complexes toward Mono- and Dienes and Carbon Dioxide Aresta, Michele; Quaranta, Eugenio; Tommasi, Immacolata Organometallics, Vol. 14, Issue 7 https://doi.org/10.1021/om00007a040	journal	July 1995
The tricyanomethanide ion: an infrared, Raman, and tunneling spectroscopy study including isotopic substitution Hipps, K. W.; Aplin, A. T. The Journal of Physical Chemistry, Vol. 89, Issue 25 https://doi.org/10.1021/j100271a029	journal	December 1985
Weakly Coordinating Anions, and the Exceptional Conductivity of Their Nonaqueous Solutions Xu, Wu; Angell, C. Austen Electrochemical and Solid-State Letters, Vol. 4, Issue 1 https://doi.org/10.1149/1.1344281	journal	January 2001
Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations Ong, Shyue Ping; Andreussi, Oliviero; Wu, Yabi Chemistry of Materials, Vol. 23, Issue 11 https://doi.org/10.1021/cm200679y	journal	June 2011
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level Tomasi, J.; Mennucci, B.; Cancès, E. Journal of Molecular Structure: THEOCHEM, Vol. 464, Issue 1-3 https://doi.org/10.1016/S0166-1280(98)00553-3	journal	May 1999
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening Cheng, Lei; Assary, Rajeev S.; Qu, Xiaohui The Journal of Physical Chemistry Letters, Vol. 6, Issue 2 https://doi.org/10.1021/jz502319n	journal	January 2015
Development and testing of a general amber force field Wang, Junmei; Wolf, Romain M.; Caldwell, James W. Journal of Computational Chemistry, Vol. 25, Issue 9 https://doi.org/10.1002/jcc.20035	journal	January 2004
Molecular dynamics with coupling to an external bath Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 81, Issue 8 https://doi.org/10.1063/1.448118	journal	October 1984
Canonical sampling through velocity rescaling Bussi, Giovanni; Donadio, Davide; Parrinello, Michele The Journal of Chemical Physics, Vol. 126, Issue 1 https://doi.org/10.1063/1.2408420	journal	January 2007
Isothermal-isobaric molecular dynamics using stochastic velocity rescaling Bussi, Giovanni; Zykova-Timan, Tatyana; Parrinello, Michele The Journal of Chemical Physics, Vol. 130, Issue 7 https://doi.org/10.1063/1.3073889	journal	February 2009
Oxidative Stability and Initial Decomposition Reactions of Carbonate, Sulfone, and Alkyl Phosphate-Based Electrolytes Borodin, Oleg; Behl, Wishvender; Jow, T. Richard The Journal of Physical Chemistry C, Vol. 117, Issue 17 https://doi.org/10.1021/jp400527c	journal	April 2013
Electrolyte Solutions for Rechargeable Magnesium Batteries Based on Organomagnesium Chloroaluminate Complexes Aurbach, Doron; Gizbar, Haim; Schechter, Alex Journal of The Electrochemical Society, Vol. 149, Issue 2, p. A115-A121 https://doi.org/10.1149/1.1429925	journal	January 2002
Glyme−Lithium Salt Phase Behavior Henderson, Wesley A. The Journal of Physical Chemistry B, Vol. 110, Issue 26 https://doi.org/10.1021/jp061516t	journal	July 2006
Electrolyte Solvation and Ionic Association II. Acetonitrile-Lithium Salt Mixtures: Highly Dissociated Salts Seo, Daniel M.; Borodin, Oleg; Han, Sang-Don Journal of The Electrochemical Society, Vol. 159, Issue 9 https://doi.org/10.1149/2.035209jes	journal	January 2012
Representation of Electrical Conductances for Polyvalent Electrolytes by the Quint-Viallard Conductivity Equation. Part 4. Symmetrical 2:2, 3:3 and Unsymmetrical 2:1, 3:1 and 1:3 Type Electrolytes in Pure Organic Solvents Apelblat, Alexander Journal of Solution Chemistry, Vol. 40, Issue 7 https://doi.org/10.1007/s10953-011-9718-y	journal	July 2011
Contact ion pair formation and ether oxygen coordination in the polymer electrolytes M[N(CF3SO2)2]2PEOn for M = Mg, Ca, Sr and Ba Bakker, A. Polymer, Vol. 36, Issue 23 https://doi.org/10.1016/0032-3861(95)96841-U	journal	January 1995
An ab Initio and Raman Investigation of Magnesium(II) Hydration Pye, Cory C.; Rudolph, W. W. The Journal of Physical Chemistry A, Vol. 102, Issue 48 https://doi.org/10.1021/jp982709m	journal	November 1998
Ultrasonic Velocities, Densities, Viscosities, Electrical Conductivities, Raman Spectra, and Molecular Dynamics Simulations of Aqueous Solutions of Mg(OAc) ₂ and Mg(NO ₃ ) ₂ : Hofmeister Effects and Ion Pair Formation Wahab, Abdul; Mahiuddin, Sekh; Hefter, Glenn The Journal of Physical Chemistry B, Vol. 109, Issue 50 https://doi.org/10.1021/jp053344q	journal	December 2005
Complex Structures and Electrochemical Properties of Magnesium Electrolytes Nakayama, Yuri; Kudo, Yoshihiro; Oki, Hideki Journal of The Electrochemical Society, Vol. 155, Issue 10 https://doi.org/10.1149/1.2956022	journal	January 2008
Electrolyte Solutions with a Wide Electrochemical Window for Rechargeable Magnesium Batteries Mizrahi, Oren; Amir, Nir; Pollak, Elad Journal of The Electrochemical Society, Vol. 155, Issue 2, p. A103-A109 https://doi.org/10.1149/1.2806175	journal	January 2008
Solvation structure and energetics of electrolytes for multivalent energy storage Lapidus, Saul H.; Rajput, Nav Nidhi; Qu, Xiaohui Phys. Chem. Chem. Phys., Vol. 16, Issue 40 https://doi.org/10.1039/C4CP03015J	journal	January 2014
Ion Pairing and Electron Transfer Marcus, R. A. The Journal of Physical Chemistry B, Vol. 102, Issue 49 https://doi.org/10.1021/jp9834457	journal	December 1998
Ion-pairing effects in intramolecular electron transfer Vakarin, Eduard V.; Holovko, Myroslav F.; Piotrowiak, Piotr Chemical Physics Letters, Vol. 363, Issue 1-2 https://doi.org/10.1016/S0009-2614(02)01038-2	journal	September 2002
Influence of ion pairing on cation transport in the polymer electrolytes formed by poly(ethylene oxide) with sodium tetrafluoroborate and sodium tetrahydroborate Dupon, R.; Papke, B. L.; Ratner, M. A. Journal of the American Chemical Society, Vol. 104, Issue 23 https://doi.org/10.1021/ja00387a014	journal	November 1982
Ion-pairing in polyether solid electrolytes and its influence on ion transport Papke, B. L.; Dupon, R.; Ratner, M. A. Solid State Ionics, Vol. 5 https://doi.org/10.1016/0167-2738(81)90346-5	journal	October 1981
Concentrated electrolytes: decrypting electrolyte properties and reassessing Al corrosion mechanisms McOwen, Dennis W.; Seo, Daniel M.; Borodin, Oleg Energy Environ. Sci., Vol. 7, Issue 1 https://doi.org/10.1039/C3EE42351D	journal	January 2014
A LiFSI–LiTFSI binary-salt electrolyte to achieve high capacity and cycle stability for a Li–S battery Hu, J. J.; Long, G. K.; Liu, S. Chem. Commun., Vol. 50, Issue 93 https://doi.org/10.1039/C4CC06666A	journal	January 2014
Enabling LiTFSI-based Electrolytes for Safer Lithium-Ion Batteries by Using Linear Fluorinated Carbonates as (Co)Solvent Kalhoff, Julian; Bresser, Dominic; Bolloli, Marco ChemSusChem, Vol. 7, Issue 10 https://doi.org/10.1002/cssc.201402502	journal	August 2014
Electrochemistry at Negative Potentials in Bis(trifluoromethanesulfonyl)amide Ionic Liquids Howlett, Patrick C.; Izgorodina, Ekaterina I.; Forsyth, Maria Zeitschrift für Physikalische Chemie, Vol. 220, Issue 10 https://doi.org/10.1524/zpch.2006.220.10.1483	journal	October 2006
Nanocomposite polymer electrolyte for rechargeable magnesium batteries Shao, Yuyan; Rajput, Nav Nidhi; Hu, Jianzhi Nano Energy, Vol. 12 https://doi.org/10.1016/j.nanoen.2014.12.028	journal	March 2015
Magnesium batteries: Towards a first use of graphite fluorides Giraudet, Jérôme; Claves, Daniel; Guérin, Katia Journal of Power Sources, Vol. 173, Issue 1, p. 592-598 https://doi.org/10.1016/j.jpowsour.2007.04.067	journal	November 2007
Effect of Electrolytic Properties of a Magnesium Organohaloaluminate Electrolyte on Magnesium Deposition Benmayza, Aadil; Ramanathan, Mayandi; Arthur, Timothy S. The Journal of Physical Chemistry C, Vol. 117, Issue 51, p. 26881-26888 https://doi.org/10.1021/jp4077068	journal	December 2013
Diffusional motion of redox centers in carbonate electrolytes Han, Kee Sung; Rajput, Nav Nidhi; Wei, Xiaoliang The Journal of Chemical Physics, Vol. 141, Issue 10 https://doi.org/10.1063/1.4894481	journal	September 2014
The Use of UV/vis Absorption to Measure Diffusion Coefficients in LiPF[sub 6] Electrolytic Solutions Stewart, Sarah G.; Newman, John Journal of The Electrochemical Society, Vol. 155, Issue 1 https://doi.org/10.1149/1.2801378	journal	January 2008

Cited By (33)

The Unified Electrochemical Band Diagram Framework: Understanding the Driving Forces of Materials Electrochemistry Young, Matthias J.; Holder, Aaron M.; Musgrave, Charles B. Advanced Functional Materials, Vol. 28, Issue 41 https://doi.org/10.1002/adfm.201803439	journal	August 2018
Fervent Hype behind Magnesium Batteries: An Open Call to Synthetic Chemists-Electrolytes and Cathodes Needed Muldoon, John; Bucur, Claudiu B.; Gregory, Thomas Angewandte Chemie International Edition, Vol. 56, Issue 40 https://doi.org/10.1002/anie.201700673	journal	August 2017
Rechargeable Magnesium Batteries using Conversion-Type Cathodes: A Perspective and Minireview Zhang, Zhonghua; Dong, Shamu; Cui, Zili Small Methods, Vol. 2, Issue 10 https://doi.org/10.1002/smtd.201800020	journal	July 2018
Ionic liquid-based electrolytes for “beyond lithium” battery technologies Giffin, Guinevere A. Journal of Materials Chemistry A, Vol. 4, Issue 35 https://doi.org/10.1039/c6ta05260f	journal	January 2016
Effect of Li ⁺ and Mg ²⁺ on the Electrochemical Decomposition of the Ionic Liquid 1‐Butyl‐1‐ methylpyrrolidinium bis(trifluoromethanesulfonyl)imide and Related Electrolytes Alwast, Dorothea; Schnaidt, Johannes; Hancock, Kurtus ChemElectroChem, Vol. 6, Issue 12 https://doi.org/10.1002/celc.201900371	journal	May 2019
Reversible S ⁰ /MgS _x Redox Chemistry in a MgTFSI ₂ /MgCl ₂ /DME Electrolyte for Rechargeable Mg/S Batteries Gao, Tao; Hou, Singyuk; Wang, Fei Angewandte Chemie, Vol. 129, Issue 43 https://doi.org/10.1002/ange.201708241	journal	September 2017
Rechargeable Magnesium–Sulfur Battery Technology: State of the Art and Key Challenges Wang, Peiwen; Buchmeiser, Michael R. Advanced Functional Materials, Vol. 29, Issue 49 https://doi.org/10.1002/adfm.201905248	journal	September 2019
Electrocatalytic Oxygen Reduction and Oxygen Evolution in Mg‐Free and Mg–Containing Ionic Liquid 1‐Butyl‐1‐Methylpyrrolidinium Bis (Trifluoromethanesulfonyl) Imide Bozorgchenani, Maral; Fischer, Philipp; Schnaidt, Johannes ChemElectroChem, Vol. 5, Issue 18 https://doi.org/10.1002/celc.201800508	journal	September 2018
Synthesis and Characterization of 2 × 4 Tunnel Structured Manganese Dioxides as Cathodes in Rechargeable Li, Na, and Mg Batteries Poyraz, Altug S.; Quilty, Calvin D.; Housel, Lisa M. Journal of The Electrochemical Society, Vol. 166, Issue 4 https://doi.org/10.1149/2.1341902jes	journal	January 2019
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
An efficient organic magnesium borate-based electrolyte with non-nucleophilic characteristics for magnesium–sulfur battery Du, Aobing; Zhang, Zhonghua; Qu, Hongtao Energy & Environmental Science, Vol. 10, Issue 12 https://doi.org/10.1039/c7ee02304a	journal	January 2017
Hunting ionic liquids with large electrochemical potential windows Lian, Cheng; Liu, Honglai; Li, Chunzhong AIChE Journal, Vol. 65, Issue 2 https://doi.org/10.1002/aic.16467	journal	November 2018
Non-encapsulation approach for high-performance Li–S batteries through controlled nucleation and growth Pan, Huilin; Chen, Junzheng; Cao, Ruiguo Nature Energy, Vol. 2, Issue 10 https://doi.org/10.1038/s41560-017-0005-z	journal	September 2017
On our Limited Understanding of Electrodeposition Mistry, Aashutosh; Srinivasan, Venkat MRS Advances, Vol. 4, Issue 51-52 https://doi.org/10.1557/adv.2019.443	journal	January 2019
Mg Cathode Materials and Electrolytes for Rechargeable Mg Batteries: A Review Ma, Zheng; MacFarlane, Douglas R.; Kar, Mega Batteries & Supercaps, Vol. 2, Issue 2 https://doi.org/10.1002/batt.201800102	journal	January 2019
Unravelling the structural and dynamical complexity of the equilibrium liquid grain-binding layer in highly conductive organic crystalline electrolytes Prakash, Prabhat; Aguirre, Jordan; Van Vliet, Megan. M. Journal of Materials Chemistry A, Vol. 6, Issue 10 https://doi.org/10.1039/c7ta10367k	journal	January 2018
Modifications in coordination structure of Mg[TFSA] ₂ -based supporting salts for high-voltage magnesium rechargeable batteries Mandai, Toshihiko; Tatesaka, Kenji; Soh, Kenya Physical Chemistry Chemical Physics, Vol. 21, Issue 23 https://doi.org/10.1039/c9cp01400d	journal	January 2019
A Metal–Organic Framework Thin Film for Selective Mg ²⁺ Transport Luo, Jingru; Li, Yang; Zhang, Haochuan Angewandte Chemie, Vol. 131, Issue 43 https://doi.org/10.1002/ange.201908706	journal	September 2019
Elucidating Non-aqueous Solvent Stability and Associated Decomposition Mechanisms for Mg Energy Storage Applications From First-Principles Seguin, Trevor J.; Hahn, Nathan T.; Zavadil, Kevin R. Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00175	journal	April 2019
Liquid electrolyte informatics using an exhaustive search with linear regression Sodeyama, Keitaro; Igarashi, Yasuhiko; Nakayama, Tomofumi Physical Chemistry Chemical Physics, Vol. 20, Issue 35 https://doi.org/10.1039/c7cp08280k	journal	January 2018
Structural and Thermal Properties of Air-Stable [Mg(1-methylimidazole) ₆ ][N(SO ₂ CF ₃ ) ₂ ] ₂ : Structural and Thermal Properties of Air-Stable [Mg(1-methylimidazole) Wang, Yushen; Veryasov, Gleb; Matsumoto, Kazuhiko European Journal of Inorganic Chemistry, Vol. 2017, Issue 48 https://doi.org/10.1002/ejic.201701124	journal	December 2017
Effect of the cation on the stability of cation–glyme complexes and their interactions with the [TFSA] ⁻ anion Tsuzuki, Seiji; Mandai, Toshihiko; Suzuki, Soma Physical Chemistry Chemical Physics, Vol. 19, Issue 28 https://doi.org/10.1039/c7cp02779f	journal	January 2017
Novel Design Concepts of Efficient Mg-Ion Electrolytes toward High-Performance Magnesium-Selenium and Magnesium-Sulfur Batteries Zhang, Zhonghua; Cui, Zili; Qiao, Lixin Advanced Energy Materials, Vol. 7, Issue 11 https://doi.org/10.1002/aenm.201602055	journal	January 2017
Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application Araujo, Rafael B.; Banerjee, Amitava; Panigrahi, Puspamitra Journal of Materials Chemistry A, Vol. 5, Issue 9 https://doi.org/10.1039/c6ta09760j	journal	January 2017
The critical role of configurational flexibility in facilitating reversible reactive metal deposition from borohydride solutions Hahn, Nathan T.; Self, Julian; Seguin, Trevor J. Journal of Materials Chemistry A, Vol. 8, Issue 15 https://doi.org/10.1039/d0ta02502j	journal	January 2020
Widening Electrochemical Window of Mg Salt by Weakly Coordinating Perfluoroalkoxyaluminate Anion for Mg Battery Electrolyte Lau, Ka-Cheong; Seguin, Trevor J.; Carino, Emily V. Journal of The Electrochemical Society, Vol. 166, Issue 8 https://doi.org/10.1149/2.0751908jes	journal	January 2019
Exploring the Synergy of LiBH ₄ /NaBH ₄ Additives with Mg(BH ₄ ) ₂ Electrolyte Using Density Functional Theory Deetz, Joshua D.; Cao, Fenglei; Sun, Huai Journal of The Electrochemical Society, Vol. 165, Issue 11 https://doi.org/10.1149/2.0171811jes	journal	January 2018
The renaissance of hydrides as energy materials Mohtadi, Rana; Orimo, Shin-ichi Nature Reviews Materials, Vol. 2, Issue 3 https://doi.org/10.1038/natrevmats.2016.91	journal	December 2016
Homoleptic octahedral coordination of CH ₃ CN to Mg ²⁺ in the Mg[N(SO ₂ CF ₃ ) ₂ ] ₂ –CH ₃ CN system Veryasov, Gleb; Matsumoto, Kazuhiko; Hagiwara, Rika Dalton Transactions, Vol. 45, Issue 7 https://doi.org/10.1039/c5dt04821d	journal	January 2016
A Metal–Organic Framework Thin Film for Selective Mg ²⁺ Transport Luo, Jingru; Li, Yang; Zhang, Haochuan Angewandte Chemie International Edition, Vol. 58, Issue 43 https://doi.org/10.1002/anie.201908706	journal	October 2019
The Effect of Cyclic Ethers on Mg Plating/Stripping Reaction in Ionic Liquid Electrolytes Sagane, Fumihiro; Ogi, Kenta; Konno, Akinori Journal of The Electrochemical Society, Vol. 166, Issue 3 https://doi.org/10.1149/2.0101903jes	journal	November 2018
Crystallographic Insight into the Mg ²⁺ Coordination Mode and N(SO ₂ CF ₃ ) ₂ ^- Anion Conformation in Mg[N(SO ₂ CF ₃ ) ₂ ] ₂ and Its Adducts : Crystallographic Insight into the Mg Veryasov, Gleb; Harinaga, Ukyo; Matsumoto, Kazuhiko European Journal of Inorganic Chemistry, Vol. 2017, Issue 7 https://doi.org/10.1002/ejic.201601305	journal	February 2017
Reversible S ⁰ /MgS _x Redox Chemistry in a MgTFSI ₂ /MgCl ₂ /DME Electrolyte for Rechargeable Mg/S Batteries Gao, Tao; Hou, Singyuk; Wang, Fei Angewandte Chemie International Edition, Vol. 56, Issue 43 https://doi.org/10.1002/anie.201708241	journal	September 2017