Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

Journal of Physical Chemistry Letters

Volumn 6, Issue 2, 2015, Pages 283-291

  Cheng, Lei ^a   Assary, Rajeev S ^a   Qu, Xiaohui ^b   Jain, Anubhav ^b   Ong, Shyue Ping ^c   Rajput, Nav Nidhi ^b   Persson, Kristin ^b   Curtiss, Larry A ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROLYTES; ENERGY STORAGE; MOLECULES; QUANTUM CHEMISTRY; REDOX REACTIONS; STORAGE (MATERIALS); SYNTHESIS (CHEMICAL);

COMPUTATIONAL APPROACH; COMPUTATIONAL SCHEMES; ELECTRICAL ENERGY STORAGE SYSTEMS; ELECTRICAL ENERGY STORAGES; ELECTROCHEMICAL TESTING; HIGH THROUGHPUT SCREENING; QUANTUM CHEMICAL CALCULATIONS; REDOX FLOW BATTERIES;

THROUGHPUT;

EID: 84924665291     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz502319n     Document Type: Review

References (36)

1. Dunn, B.; Kamath, H.; Tarascon, J. M. Electrical Energy Storage for the Grid: A Battery of Choices Science 2011, 334, 928 - 935
2. Brushett, F. R.; Vaughey, J. T.; Jansen, A. N. An All-Organic Non-Aqueous Lithium-Ion Redox Flow Battery Adv. Energy Mater. 2012, 2, 1390 - 1396
3. Bruce, P. G.; Freunberger, S. A.; Hardwick, L. J.; Tarascon, J. M. Li-O2 and Li-S Batteries with High Energy Storage Nat. Mater. 2012, 11, 19
4. Aurbach, D.; Suresh, G. S.; Levi, E.; Mitelman, A.; Mizrahi, O.; Chusid, O.; Brunelli, M. Progress in Rechargeable Magnesium Battery Technology Adv. Mater. 2007, 19, 4260
5. Van Noorden, R. A Better Battery Nature 2014, 507, 26 - 28
6. Crabtree, G. W. The Joint Center for Energy Storage Research: A New Paradigm for Battery Research and Development. In AIP Conference Proceedings, Melville, New York; Knapp, R. H., Ed.; 2014.
7. 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
8. Borodin, O.; Smith, G. D. Development of Many-Body Polarizable Force Fields for Li-Battery Components: 1. Ether, Alkane, and Carbonate-Based Solvents J. Phys. Chem. B 2006, 110, 6279 - 6292
9. Johansson, P. Electronic Structure Calculations on Lithium Battery Electrolyte Salts Phys. Chem. Chem. Phys. 2007, 9, 1493 - 1498
10. Assary, R. S.; Curtiss, L. A.; Redfern, P. C.; Zhang, Z. C.; Amine, K. Computational Studies of Polysiloxanes: Oxidation Potentials and Decomposition Reactions J. Phys. Chem. C 2011, 115, 12216 - 12223
11. Zhang, Z. C.; Hu, L. B.; Wu, H. M.; Weng, W.; Koh, M.; Redfern, P. C.; Curtiss, L. A.; Amine, K. Fluorinated Electrolytes for 5 V Lithium-Ion Battery Chemistry Energy Environ. Sci. 2013, 6, 1806 - 1810
12. Wang, Y. X.; Nakamura, S.; Tasaki, K.; Balbuena, P. B. Theoretical Studies to Understand Surface Chemistry on Carbon Anodes for Lithium-Ion Batteries: How Does Vinylene Carbonate Play Its Role as an Electrolyte Additive? J. Am. Chem. Soc. 2002, 124, 4408 - 4421
13. Hautier, G.; Jain, A.; Ong, S. P. From the Computer to the Laboratory: Materials Discovery and Design Using First-Principles Calculations J. Mater. Sci. 2012, 47, 7317 - 7340
14. Curtarolo, S.; Hart, G. L. W.; Nardelli, M. B.; Mingo, N.; Sanvito, S.; Levy, O. The High-Throughput Highway to Computational Materials Design Nat. Mater. 2013, 12, 191 - 201
15. Greeley, J.; Jaramillo, T. F.; Bonde, J.; Chorkendorff, I. B.; Norskov, J. K. Computational High-Throughput Screening of Electrocatalytic Materials for Hydrogen Evolution Nat. Mater. 2006, 5, 909 - 913
16. Andersson, M. P.; Bligaard, T.; Kustov, A.; Larsen, K. E.; Greeley, J.; Johannessen, T.; Christensen, C. H.; Norskov, J. K. Toward Computational Screening in Heterogeneous Catalysis: Pareto-Optimal Methanation Catalysts J. Catal. 2006, 239, 501 - 506
17. Halls, M. D.; Tasaki, K. High-Throughput Quantum Chemistry and Virtual Screening for Lithium Ion Battery Electrolyte Additives J. Power Sources 2010, 195, 1472 - 1478
18. Korth, M. Large-Scale Virtual High-Throughput Screening for the Identification of New Battery Electrolyte Solvents: Evaluation of Electronic Structure Theory Methods Phys. Chem. Chem. Phys. 2014, 16, 7919 - 7926
19. Hachmann, J.; Olivares-Amaya, R.; Atahan-Evrenk, S.; Amador-Bedolla, C.; Sanchez-Carrera, R. S.; Gold-Parker, A.; Vogt, L.; Brockway, A. M.; Aspuru-Guzik, A. The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid J. Phys. Chem. Lett. 2011, 2, 2241 - 2251
20. Olivares-Amaya, R.; Amador-Bedolla, C.; Hachmann, J.; Atahan-Evrenk, S.; Sanchez-Carrera, R. S.; Vogt, L.; Aspuru-Guzik, A. Accelerated Computational Discovery of High-Performance Materials for Organic Photovoltaics by Means of Cheminformatics Energy Environ. Sci. 2011, 4, 4849 - 4861
21. Aspuru-Guzik, A. Computational Design of Renewable Energy Materials: A High-Throughput Approach for the Design of Organic Flow Batteries and Photovoltaics. In 248th ACS National Meeting and Exposition, San Francisco, CA, 2014.
22. Ong, S. P.; Richards, W. D.; Jain, A.; Hautier, G.; Kocher, M.; Cholia, S.; Gunter, D.; Chevrier, V. L.; Persson, K. A.; Ceder, G. Python Materials Genomics (Pymatgen): A Robust, Open-Source Python Library for Materials Analysis Comput. Mater. Sci. 2013, 68, 314 - 319
23. The Open Babel Chemical File Format Conversion Package. http://openbabel.sourceforge.net/ (2014).
24. Becke, A. D. Density-Functional Thermochemistry. 3. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648 - 5652
25. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. Assessment of Gaussian-2 and Density Functional Theories for the Computation of Ionization Potentials and Electron Affinities J. Chem. Phys. 1998, 109, 42 - 55
26. Lange, A. W.; Herbert, J. M. Polarizable Continuum Reaction-Field Solvation Models Affording Smooth Potential Energy Surfaces J. Phys. Chem. Lett. 2010, 1, 556 - 561
27. Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; et al. Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package Phys. Chem. Chem. Phys. 2006, 8, 3172 - 3191
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al. Gaussian 09, revision D.01; Gaussian, Inc.: Wallingford, CT, 2009.
29. Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L. et al. Nwchem: A Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations Comput. Phys. Commun. 2010, 181, 1477 - 1489
30. Assary, R. S.; Curtiss, L. A.; Moore, J. S. Toward a Molecular Understanding of Energetics in Li-S Batteries Using Nonaqueous Electrolytes: A High-Level Quantum Chemical Study J. Phys. Chem. C 2014, 118, 11545 - 11558
31. Palmer, D. S.; Llinas, A.; Morao, I.; Day, G. M.; Goodman, J. M.; Glen, R. C.; Mitchell, J. B. O. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle Mol. Pharmaceutics 2008, 5, 266 - 279
32. Gofer, Y.; Turgeman, R.; Cohen, H.; Aurbach, D. XPS Investigation of Surface Chemistry of Magnesium Electrodes in Contact with Organic Solutions of Organochloroaluminate Complex Salts Langmuir 2003, 19, 2344 - 2348
33. Assary, R. S.; Lau, K. C.; Amine, K.; Sun, Y. K.; Curtiss, L. A. Interactions of Dimethoxy Ethane with Li2O2 Clusters and Likely Decomposition Mechanisms for Li-O2 Batteries J. Phys. Chem. C 2013, 117, 8041 - 8049
34. Wang, Y. T.; Xing, L. D.; Borodin, O.; Huang, W. N.; Xu, M. Q.; Li, X. P.; Li, W. S. Quantum Chemistry Study of the Oxidation-Induced Stability and Decomposition of Propylene Carbonate-Containing Complexes Phys. Chem. Chem. Phys. 2014, 16, 6560 - 6567
35. 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
36. Lau, K. C.; Lu, J.; Low, J.; Peng, D.; Wu, H.; Albishri, H. M.; Abd Al-Hady, D.; Curtiss, L. A.; Amine, K. Investigation of the Decomposition Mechanism of Lithium Bis(oxalate)borate (Libob) Salt in the Electrolyte of an Aprotic Li-O2 Battery Energy Technol. 2014, 2, 348 - 354