Exploration of the Detailed Conditions for Reductive Stability of Mg(TFSI)2 in Diglyme: Implications for Multivalent Electrolytes

Journal of Physical Chemistry C

Volumn 120, Issue 7, 2016, Pages 3583-3594

  Baskin, Artem ^a   Prendergast, David ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANODES; DYNAMICS; ELECTRODES; ELECTROLYTES; FUELS; GLYCOLS; MAGNESIUM; METALS; POSITIVE IONS; REDUCTION; SOLVATION; SOLVENTS; STABILITY;

AB INITIO TECHNIQUES; BIS(TRIFLUOROMETHANE SULFONYL)IMIDE; CHEMICAL DECOMPOSITION; INTERFACIAL PHENOMENA; METAL ELECTRODE SURFACE; MOLECULAR COMPLEXES; MULTIPLE CONFIGURATIONS; MULTIVALENT CATIONS;

IONS;

EID: 84959274659     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b08999     Document Type: Article

References (72)

1. Aurbach, D.; Lu, Z.; Schechter, A.; Gofer, Y.; Gizbar, H.; Turgeman, R.; Cohen, Y.; Moshkovich, M.; Levi, E. Prototype Systems for Rechargeable Magnesium Batteries Nature 2000, 407, 724-727 10.1038/35037553
2. Yoo, H. D.; Shterenberg, I.; Gofer, Y.; Gershinsky, G.; Pour, N.; Aurbach, D. Mg Rechargeable Batteries: an On-Going Challenge Energy Environ. Sci. 2013, 6, 2265-2279 10.1039/c3ee40871j
3. Muldoon, J.; Bucur, C. B.; Oliver, A. G.; Sugimoto, T.; Matsui, M.; Kim, H. S.; Allred, G. D.; Zajicek, J.; Kotani, Y. Electrolyte Roadblocks to a Magnesium Rechargeable Battery Energy Environ. Sci. 2012, 5, 5941-5950 10.1039/c2ee03029b
4. Benmayza, A.; Ramanathan, M.; Arthur, T. S.; Matsui, M.; Mizuno, F.; Guo, J.; Glans, P.-A.; Prakash, J. Effect of Electrolytic Properties of a Magnesium Organohaloaluminate Electrolyte on Magnesium Deposition J. Phys. Chem. C 2013, 117, 26881-26888 10.1021/jp4077068
5. Cheng, L.; Assary, R. S.; Qu, X.; Jain, A.; Ong, S. P.; Rajput, N. N.; Persson, K.; Curtiss, L. A. Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening J. Phys. Chem. Lett. 2015, 6, 283-291 10.1021/jz502319n
6. Kim, D. Y.; Lim, Y.; Roy, B.; Ryu, Y.-G.; Lee, S.-S. Operating Mechanisms of Electrolytes in Magnesium Ion Batteries: Chemical Equilibrium, Magnesium Deposition, and Electrolyte Oxidation Phys. Chem. Chem. Phys. 2014, 16, 25789-25798 10.1039/C4CP01259C
7. Pour, N.; Gofer, Y.; Major, D. T.; Aurbach, D. Structural Analysis of Electrolyte Solutions for Rechargeable Mg Batteries by Stereoscopic Means and DFT Calculations J. Am. Chem. Soc. 2011, 133, 6270-6278 10.1021/ja1098512
8. Nielsen, M.; Björketun, M. E.; Hansen, M. H.; Rossmeisl, J. Towards First Principles Modeling of Electrochemical Electrode-Electrolyte Interfaces Surf. Sci. 2015, 631, 2-7 10.1016/j.susc.2014.08.018
9. Rossmeisl, J.; Skúlason, E.; Björketun, M. E.; Tripkovic, V.; Norskov, J. K. Modeling the Electrified Solid-Liquid Interface Chem. Phys. Lett. 2008, 466, 68-71 10.1016/j.cplett.2008.10.024
10. Björketun, M. E.; Zeng, Z.; Ahmed, R.; Tripkovic, V.; Thygesen, K. S.; Rossmeisl, J. Avoiding Pitfalls in the Modeling of Electrochemical Interfaces Chem. Phys. Lett. 2013, 555, 145-148 10.1016/j.cplett.2012.11.025
11. Otani, M.; Sugino, O. First-principles Calculations of Charged Surfaces and Interfaces: A Plane-Wave Nonrepeated Slab Approach Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 115407 10.1103/PhysRevB.73.115407
12. Letchworth-Weaver, K.; Arias, T. A. Joint Density Functional Theory of the Electrode-Electrolyte Interface: Application to Fixed Electrode Potentials, Interfacial Capacitances, and Potentials of Zero Charge Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 075140 10.1103/PhysRevB.86.075140
13. Reed, S. K.; Lanning, O. J.; Madden, P. A. Electrochemical Interface Between an Ionic Liquid and a Model Metallic Electrode J. Chem. Phys. 2007, 126, 084704 10.1063/1.2464084
14. Rungger, I.; Chen, X.; Schwingenschlögl, U.; Sanvito, S. Finite-bias Electronic Transport of Molecules in a Water Solution Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 235407 10.1103/PhysRevB.81.235407
15. Tripkovic, V.; Björketun, M. E.; Skúlason, E.; Rossmeisl, J. Standard Hydrogen Electrode and Potential of Zero Charge in Density Functional Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 115452 10.1103/PhysRevB.84.115452
16. Cheng, J.; Sprik, M. Alignment of Electronic Energy Levels at Electrochemical Interfaces Phys. Chem. Chem. Phys. 2012, 14, 11245-11267 10.1039/c2cp41652b
17. Pham, T. A.; Lee, D.; Schwegler, E.; Galli, G. Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water J. Am. Chem. Soc. 2014, 136, 17071-17077 10.1021/ja5079865
18. Kharche, N.; Muckerman, J. T.; Hybertsen, M. S. First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces Phys. Rev. Lett. 2014, 113, 176802 10.1103/PhysRevLett.113.176802
19. Leung, K. Predicting the Voltage Dependence of Interfacial Electrochemical Processes at Lithium-Intercalated Graphite Edge Planes Phys. Chem. Chem. Phys. 2015, 17, 1637-1643 10.1039/C4CP04494K
20. Jinnouchi, R.; Anderson, A. B. Electronic Structure Calculations of Liquid-Solid Interfaces: Combination of Density Functional Theory and Modified Poisson-Boltzmann Theory Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 245417 10.1103/PhysRevB.77.245417
21. Neaton, J. B.; Hybertsen, M. S.; Louie, S. G. Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces Phys. Rev. Lett. 2006, 97, 216405 10.1103/PhysRevLett.97.216405
22. 60-Metal Interfaces Phys. Rev. Lett. 2008, 101, 026804 10.1103/PhysRevLett.101.026804
23. Souza, A. M.; Rungger, I.; Pemmaraju, C. D.; Schwingenschloegl, U.; Sanvito, S. Constrained-DFT Method for Accurate Energy-Level Alignment of Metal/Molecule Interfaces Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 165112 10.1103/PhysRevB.88.165112
24. Bonnet, N.; Morishita, T.; Sugino, O.; Otani, M. First-Principles Molecular Dynamics at a Constant Electrode Potential Phys. Rev. Lett. 2012, 109, 266101 10.1103/PhysRevLett.109.266101
25. Bonnet, N.; Dabo, I.; Marzari, N. Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies Electrochim. Acta 2014, 121, 210-214 10.1016/j.electacta.2013.12.115
26. Mohtadi, R.; Matsui, M.; Arthur, T. S.; Hwang, S.-J. Magnesium Borohydride: From Hydrogen Storage to Magnesium Battery Angew. Chem., Int. Ed. 2012, 51, 9780-9783 10.1002/anie.201204913
27. Lapidus, S. H.; Rajput, N. N.; Qu, X.; Chapman, K. W.; Persson, K. A.; Chupas, P. J. Solvation Structure and Energetics of Electrolytes for Multivalent Energy Storage Phys. Chem. Chem. Phys. 2014, 16, 21941-21945 10.1039/C4CP03015J
28. Ha, S.-Y.; Lee, Y.-W.; Woo, S. W.; Koo, B.; Kim, J.-S.; Cho, J.; Lee, K. T.; Choi, N.-S. Magnesium(II) Bis(trifluoromethane sulfonyl) Imide-Based Electrolytes with Wide Electrochemical Windows for Rechargeable Magnesium Batteries ACS Appl. Mater. Interfaces 2014, 6, 4063-4073 10.1021/am405619v
29. Tutusaus, O.; Mohtadi, R. Paving the Way towards Highly Stable and Practical Electrolytes for Rechargeable Magnesium Batteries ChemElectroChem. 2015, 2, 51-57 10.1002/celc.201402207
30. Shao, Y.; Rajput, N. N.; Hu, J.; Hu, M.; Liu, T.; Wei, Z.; Gu, M.; Deng, X.; Xu, S.; Han, K. S.; Wang, J.; Nie, Z. et al. Nanocomposite Polymer Electrolyte for Rechargeable Magnesium Batteries Nano Energy 2015, 12, 750-759 10.1016/j.nanoen.2014.12.028
31. Rajput, N. N.; Qu, X.; Sa, N.; Burrell, A. K.; Persson, K. A. The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics J. Am. Chem. Soc. 2015, 137, 3411-3420 10.1021/jacs.5b01004
32. +-Solvation/Desolvation Dictates Interphasial Processes on Graphitic Anode in Li Ion Cells J. Mater. Res. 2012, 27, 2327-2341 10.1557/jmr.2012.104
33. Ong, S. P.; Andreussi, O.; Wu, Y.; Marzari, N.; Ceder, G. Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations Chem. Mater. 2011, 23, 2979-2986 10.1021/cm200679y
34. Goodenough, J. B.; Kim, Y. Challenges for Rechargeable Li Batteries Chem. Mater. 2010, 22, 587-603 10.1021/cm901452z
35. Pinto, L. M. C.; Quaino, P.; Santos, E.; Schmickler, W. On the Electrochemical Deposition and Dissolution of Divalent Metal Ions ChemPhysChem 2014, 15, 132-138 10.1002/cphc.201300856
36. Canepa, P.; Gautam, G. S.; Malik, R.; Jayaraman, S.; Rong, Z.; Zavadil, K. R.; Persson, K.; Ceder, G. Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes Chem. Mater. 2015, 27, 3317-3325 10.1021/acs.chemmater.5b00389
37. Vakarin, E. V.; Holovko, M. F.; Piotrowiak, P. Ion-pairing Effects in Intramolecular Electron Transfer Chem. Phys. Lett. 2002, 363, 7-12 10.1016/S0009-2614(02)01038-2
38. Marichev, V. Experimental Approach to the Anion Problem in DFT Calculation of the Partial Charge Transfer During Adsorption at Electrochemical Interfaces Chem. Phys. Lett. 2005, 411, 434-438 10.1016/j.cplett.2005.06.064
39. Marichev, V. Partial Charge Transfer During Anion Adsorption: Methodological Aspects Surf. Sci. Rep. 2005, 56, 277-324 10.1016/j.surfrep.2004.10.002
40. Calef, D. F.; Wolynes, P. G. Classical Solvent Dynamics and Electron Transfer. 1. Continuum Theory J. Phys. Chem. 1983, 87, 3387-3400 10.1021/j100241a008
41. Gosavi, S.; Marcus, R. A. Nonadiabatic Electron Transfer at Metal Surfaces J. Phys. Chem. B 2000, 104, 2067-2072 10.1021/jp9933673
42. Wu, Q.; Van Voorhis, T. Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory J. Phys. Chem. A 2006, 110, 9212-9218 10.1021/jp061848y
43. Wu, Q.; Van Voorhis, T. Extracting Electron Transfer Coupling Elements from Constrained Density Functional Theory J. Chem. Phys. 2006, 125, 164105 10.1063/1.2360263
44. Wu, Q.; Van Voorhis, T. Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer J. Chem. Theory Comput. 2006, 2, 765-774 10.1021/ct0503163
45. Akimov, A. V.; Prezhdo, O. V. The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems J. Chem. Theory Comput. 2013, 9, 4959-4972 10.1021/ct400641n
46. Akimov, A. V.; Neukirch, A. J.; Prezhdo, O. V. Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces Chem. Rev. 2013, 113, 4496-4565 10.1021/cr3004899
47. Akimov, A. V.; Prezhdo, O. V. Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface J. Am. Chem. Soc. 2014, 136, 1599-1608 10.1021/ja411800n
48. Arthur, T. S.; Singh, N.; Matsui, M. Electrodeposited Bi, Sb and Bi1-xSbx Alloys as Anodes for Mg-ion Batteries Electrochem. Commun. 2012, 16, 103-106 10.1016/j.elecom.2011.12.010
49. Shao, Y.; Gu, M.; Li, X.; Nie, Z.; Zuo, P.; Li, G.; Liu, T.; Xiao, J.; Cheng, Y.; Wang, C.; Zhang, J.-G.; Liu, J. Highly Reversible Mg Insertion in Nanostructured Bi for Mg Ion Batteries Nano Lett. 2014, 14, 255-260 10.1021/nl403874y
50. Tran, T. T.; Lamanna, W. M.; Obrovac, M. N. Evaluation of Mg[N(SO2CF3)2]2/Acetonitrile Electrolyte for Use in Mg-Ion Cells J. Electrochem. Soc. 2012, 159, A2005-A2009 10.1149/2.012301jes
51. Lossius, L. P.; Emmenegger, F. Plating of Magnesium from Organic Solvents Electrochim. Acta 1996, 41, 445-447 10.1016/0013-4686(95)00326-6
52. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. Aqueous Solvation Free Energies of Ions and Ion-Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton J. Phys. Chem. B 2006, 110, 16066-16081 10.1021/jp063552y
53. Wan, L. F.; Prendergast, D. The Solvation Structure of Mg Ions in Dichloro Complex Solutions from First-Principles Molecular Dynamics and Simulated X-ray Absorption Spectra J. Am. Chem. Soc. 2014, 136, 14456-14464 10.1021/ja505967u
54. Kim, H.; Muldoon, J.; Matsu, M. High Energy Density Mg Battery Systems, 217th ECS Meeting, Abstract 225, 2012.
55. Ufimtsev, I. S.; Martinez, T. J. Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics J. Chem. Theory Comput. 2009, 5, 2619-2628 10.1021/ct9003004
56. Zahn, S.; MacFarlane, D. R.; Izgorodina, E. I. Assessment of Kohn-Sham Density Functional Theory and Moeller-Plesset Perturbation Theory for Ionic Liquids Phys. Chem. Chem. Phys. 2013, 15, 13664-13675 10.1039/c3cp51682b
57. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344
58. Kästner, J.; Carr, J. M.; Keal, T. W.; Thiel, W.; Wander, A.; Sherwood, P. DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations† J. Phys. Chem. A 2009, 113, 11856-11865 10.1021/jp9028968
59. Hamada, I.; Sugino, O.; Bonnet, N.; Otani, M. Improved Modeling of Electrified Interfaces Using the Effective Screening Medium Method Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 155427 10.1103/PhysRevB.88.155427
60. Sánchez-Portal, D.; Ordejón, P.; Artacho, E.; Soler, J. M. Density-Functional Method for Very Large Systems with LCAO Basis Sets Int. J. Quantum Chem. 1997, 65, 453-461 10.1002/(SICI)1097-461X(1997)65:5<453::AID-QUA9>3.0.CO;2-V
61. Perdew, J. P.; Zunger, A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems Phys. Rev. B: Condens. Matter Mater. Phys. 1981, 23, 5048-5079 10.1103/PhysRevB.23.5048
62. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
63. VandeVondele, J.; Hutter, J. Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases J. Chem. Phys. 2007, 127, 114105 10.1063/1.2770708
64. Hutter, J.; Iannuzzi, M.; Schiffmann, F.; VandeVondele, J. CP2K: Atomistic Simulations of Condensed Matter Systems Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2014, 4, 15-25 10.1002/wcms.1159
65. Nosé, S. A. Unified Formulation of the Constant Temperature Molecular Dynamics Methods J. Chem. Phys. 1984, 81, 511-519 10.1063/1.447334
66. Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A: At., Mol., Opt. Phys. 1985, 31, 1695-1697 10.1103/PhysRevA.31.1695
67. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics J. Comput. Phys. 1995, 117, 1-19 10.1006/jcph.1995.1039
68. Lin, S.-T.; Blanco, M.; Goddard, W. A. The Two-Phase Model for Calculating Thermodynamic Properties of Liquids from Molecular Dynamics: Validation for the Phase Diagram of Lennard-Jones Fluids J. Chem. Phys. 2003, 119, 11792-11805 10.1063/1.1624057
69. Lin, S.-T.; Maiti, P. K.; Goddard, W. A. Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations J. Phys. Chem. B 2010, 114, 8191-8198 10.1021/jp103120q
70. Pascal, T. A.; Lin, S.-T.; Goddard, W. A., III Thermodynamics of Liquids: Standard Molar Entropies and Heat Capacities of Common Solvents from 2PT Molecular Dynamics Phys. Chem. Chem. Phys. 2011, 13, 169-181 10.1039/C0CP01549K
71. +-Diglyme Complexes: Barriers to Lithium Cation Migration J. Phys. Chem. A 1998, 102, 968-974 10.1021/jp972164g
72. Drisdell, W. S.; Poloni, R.; McDonald, T. M.; Long, J. R.; Smit, B.; Neaton, J. B.; Prendergast, D.; Kortright, J. B. Probing Adsorption Interactions in Metal-Organic Frameworks using X-ray Spectroscopy J. Am. Chem. Soc. 2013, 135, 18183-18190 10.1021/ja408972f