Engineering Redox Potential of Lithium Clusters for Electrode Material in Lithium-Ion Batteries

Kushwaha, Anoop Kumar; Sahoo, Mihir Ranjan; Nanda, Jagjit; Nayak, Saroj Kumar

doi:10.1007/s10876-017-1260-7

Title: Engineering Redox Potential of Lithium Clusters for Electrode Material in Lithium-Ion Batteries

Journal Article · Sat Jul 01 00:00:00 EDT 2017 · Journal of Cluster Science

DOI:https://doi.org/10.1007/s10876-017-1260-7· OSTI ID:1376630

Kushwaha, Anoop Kumar ^[1]; Sahoo, Mihir Ranjan ^[1];

^[2]; Nayak, Saroj Kumar ^[3]

Indian Inst. of Technology (IIT), Bhubaneswar (India)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Indian Inst. of Technology (IIT), Bhubaneswar (India); Rensselaer Polytechnic Inst., Troy, NY (United States)

Low negative electrode potential and high reactivity makes lithium (Li) ideal candidate for obtaining highest possible energy density among other materials. Here, we show a novel route with which the overall electrode potential could significantly be enhanced through selection of cluster size. In using first principles density functional theory and continuum dielectric model, we studied free energy and redox potential as well as investigated relative stability of Li_n (n ≤ 8) clusters in both gas phase and solution. We found that Li₃ has the lowest negative redox potential (thereby highest overall electrode potential) suggesting that cluster based approach could provide a novel way of engineering the next generation battery technology. The microscopic origin of Li₃ cluster’s superior performance is related to two major factors: gas phase ionization and difference between solvation free energy for neutral and positive ion. Taken together, our study provides insight into the engineering of redox potential in battery and could stimulate further work in this direction.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1376630

Journal Information:: Journal of Cluster Science, Vol. 28, Issue 5; ISSN 1040-7278

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 11 works

Citation information provided by
Web of Science

References (45)

Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide Kelly, Casey P.; Cramer, Christopher J.; Truhlar, Donald G. The Journal of Physical Chemistry B, Vol. 111, Issue 2 https://doi.org/10.1021/jp065403l	journal	January 2007
Theoretical investigation of geometry and stability of small lithium-iodide Li _n I ( n = 2-6) clusters Milovanović, Milan Z.; Jerosimić, Stanka V. International Journal of Quantum Chemistry, Vol. 114, Issue 3 https://doi.org/10.1002/qua.24542	journal	September 2013
Measurements of lithium cluster ionization potentials Dugourd, Ph.; Rayane, D.; Labastie, P. Chemical Physics Letters, Vol. 197, Issue 4-5 https://doi.org/10.1016/0009-2614(92)85796-D	journal	September 1992
Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation Floris, F.; Tomasi, J. Journal of Computational Chemistry, Vol. 10, Issue 5 https://doi.org/10.1002/jcc.540100504	journal	July 1989
Surface reactions of metal clusters. II. Reactivity surveys with D ₂ , N ₂ , and CO Morse, M. D.; Geusic, M. E.; Heath, J. R. The Journal of Chemical Physics, Vol. 83, Issue 5 https://doi.org/10.1063/1.449321	journal	September 1985
R EACTIONS OF T RANSITION M ETAL C LUSTERS WITH S MALL M OLECULES Knickelbein, Mark B. Annual Review of Physical Chemistry, Vol. 50, Issue 1 https://doi.org/10.1146/annurev.physchem.50.1.79	journal	October 1999
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
A possible new highly stable fulleride cluster: Li12C60 Kohanoff, Jorge; Andreoni, Wanda; Parrinello, Michele Chemical Physics Letters, Vol. 198, Issue 5 https://doi.org/10.1016/0009-2614(92)80030-F	journal	October 1992
The physics of simple metal clusters: experimental aspects and simple models de Heer, Walt A. Reviews of Modern Physics, Vol. 65, Issue 3 https://doi.org/10.1103/RevModPhys.65.611	journal	July 1993
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
The absolute potential of the standard hydrogen electrode: a new estimate Reiss, Howard; Heller, Adam The Journal of Physical Chemistry, Vol. 89, Issue 20 https://doi.org/10.1021/j100266a013	journal	September 1985
Dissociation pathways and binding energies of lithium clusters from evaporation experiments Bréchignac, C.; Busch, H.; Cahuzac, Ph. The Journal of Chemical Physics, Vol. 101, Issue 8 https://doi.org/10.1063/1.468326	journal	October 1994
Orientational Disorder of C60 in Li2CsC60 Hirosawa, I.; Prassides, K.; Mizuki, J. Science, Vol. 264, Issue 5163 https://doi.org/10.1126/science.264.5163.1294	journal	May 1994
NMR and high-resolution x-ray diffraction evidence for an alkali-metal fulleride with large interstitial clusters: ${Li}_{12} C_{60}$ Cristofolini, Luigi; Riccò, Mauro; De Renzi, Roberto Physical Review B, Vol. 59, Issue 13 https://doi.org/10.1103/PhysRevB.59.8343	journal	April 1999
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects Miertuš, S.; Scrocco, E.; Tomasi, J. Chemical Physics, Vol. 55, Issue 1 https://doi.org/10.1016/0301-0104(81)85090-2	journal	February 1981
Future generations of cathode materials: an automotive industry perspective Andre, Dave; Kim, Sung-Jin; Lamp, Peter Journal of Materials Chemistry A, Vol. 3, Issue 13 https://doi.org/10.1039/C5TA00361J	journal	January 2015
Density functional study of structure and bonding in lithium clusters Lin and their oxides LinO Jones, R. O.; Lichtenstein, A. I.; Hutter, J. The Journal of Chemical Physics, Vol. 106, Issue 11 https://doi.org/10.1063/1.473498	journal	March 1997
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr Miehlich, Burkhard; Savin, Andreas; Stoll, Hermann Chemical Physics Letters, Vol. 157, Issue 3 https://doi.org/10.1016/0009-2614(89)87234-3	journal	May 1989
Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes Konezny, Steven J.; Doherty, Mark D.; Luca, Oana R. The Journal of Physical Chemistry C, Vol. 116, Issue 10 https://doi.org/10.1021/jp300485t	journal	March 2012
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules Ditchfield, R.; Hehre, W. J.; Pople, J. A. The Journal of Chemical Physics, Vol. 54, Issue 2 https://doi.org/10.1063/1.1674902	journal	January 1971
Prediction of electrode potentials of some quinone derivatives in acetonitrile Namazian, Mansoor; Norouzi, Parviz; Ranjbar, Reza Journal of Molecular Structure: THEOCHEM, Vol. 625, Issue 1-3 https://doi.org/10.1016/S0166-1280(03)00070-8	journal	May 2003
Structural and electronic properties of stable Lin (n=2–10) clusters: A density functional study Chetri, Pawan; Deka, Ramesh Ch.; Choudhury, Amarjyoti Physica B: Condensed Matter, Vol. 430 https://doi.org/10.1016/j.physb.2013.08.005	journal	December 2013
Experimental observation of magnetism in rhodium clusters Cox, A. J.; Louderback, J. G.; Bloomfield, L. A. Physical Review Letters, Vol. 71, Issue 6 https://doi.org/10.1103/PhysRevLett.71.923	journal	August 1993
Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation Floris, F. M.; Tomasi, J.; Ahuir, J. L. Pascual Journal of Computational Chemistry, Vol. 12, Issue 7 https://doi.org/10.1002/jcc.540120703	journal	September 1991
Atomic Charges for Classical Simulations of Polar Systems Heinz, Hendrik; Suter, Ulrich W. The Journal of Physical Chemistry B, Vol. 108, Issue 47 https://doi.org/10.1021/jp048142t	journal	November 2004
Towards greener and more sustainable batteries for electrical energy storage Larcher, D.; Tarascon, J-M. Nature Chemistry, Vol. 7, Issue 1 https://doi.org/10.1038/nchem.2085	journal	November 2014
Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents Baik, Mu-Hyun; Friesner, Richard A. The Journal of Physical Chemistry A, Vol. 106, Issue 32 https://doi.org/10.1021/jp025853n	journal	August 2002
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets Frisch, Michael J.; Pople, John A.; Binkley, J. Stephen The Journal of Chemical Physics, Vol. 80, Issue 7 https://doi.org/10.1063/1.447079	journal	April 1984
Using Density Functional Theory To Design DNA Base Analogues with Low Oxidation Potentials Baik, Mu-Hyun; Silverman, Joel S.; Yang, Ivana V. The Journal of Physical Chemistry B, Vol. 105, Issue 27 https://doi.org/10.1021/jp010643g	journal	July 2001
Absolute p K _a Determinations for Substituted Phenols Liptak, Matthew D.; Gross, Kevin C.; Seybold, Paul G. Journal of the American Chemical Society, Vol. 124, Issue 22 https://doi.org/10.1021/ja012474j	journal	June 2002
Calculation of solvation free energies of Li+ and O2 − ions and neutral lithium–oxygen compounds in acetonitrile using mixed cluster/continuum models Bryantsev, Vyacheslav S. Theoretical Chemistry Accounts, Vol. 131, Issue 7 https://doi.org/10.1007/s00214-012-1250-7	journal	July 2012
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements Francl, Michelle M.; Pietro, William J.; Hehre, Warren J. The Journal of Chemical Physics, Vol. 77, Issue 7, p. 3654-3665 https://doi.org/10.1063/1.444267	journal	October 1982
Molecular Spectra and Molecular Structure Huber, K. P.; Herzberg, G. https://doi.org/10.1007/978-1-4757-0961-2	book	January 1979
Clusters: A bridge across the disciplines of environment, materials science, and biology Castleman, A. W.; Jena, P. Proceedings of the National Academy of Sciences, Vol. 103, Issue 28 https://doi.org/10.1073/pnas.0601780103	journal	July 2006
Lithium−Air Battery: Promise and Challenges Girishkumar, G.; McCloskey, B.; Luntz, A. C. The Journal of Physical Chemistry Letters, Vol. 1, Issue 14 https://doi.org/10.1021/jz1005384	journal	June 2010
First-Principles Study of Hydrogen Storage on Li ₁₂ C ₆₀ Sun, Qiang; Jena, Puru; Wang, Qian Journal of the American Chemical Society, Vol. 128, Issue 30 https://doi.org/10.1021/ja058330c	journal	August 2006
High-capacity electrode materials for electrochemical energy storage: Role of nanoscale effects Nanda, Jagjit; Martha, Surendra K.; Kalyanaraman, Ramki Pramana, Vol. 84, Issue 6 https://doi.org/10.1007/s12043-015-1006-8	journal	June 2015
Quantum-Chemical Predictions of Absolute Standard Redox Potentials of Diverse Organic Molecules and Free Radicals in Acetonitrile Fu, Yao; Liu, Lei; Yu, Hai-Zhu Journal of the American Chemical Society, Vol. 127, Issue 19 https://doi.org/10.1021/ja0421856	journal	May 2005
Geometry optimization of molecular structures in solution by the polarizable continuum model Barone, Vincenzo; Cossi, Maurizio; Tomasi, Jacopo Journal of Computational Chemistry, Vol. 19, Issue 4 https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<404::AID-JCC3>3.0.CO;2-W	journal	March 1998
Metal coated fullerene molecules and clusters Martin, T. P.; Malinowski, N.; Zimmermann, U. The Journal of Chemical Physics, Vol. 99, Issue 5 https://doi.org/10.1063/1.466118	journal	September 1993
Gas Phase Reactions of Transition Metal Clusters Riley, S. J. Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 96, Issue 9 https://doi.org/10.1002/bbpc.19920960904	journal	September 1992
Quantum-Chemical Predictions of Redox Potentials of Organic Anions in Dimethyl Sulfoxide and Reevaluation of Bond Dissociation Enthalpies Measured by the Electrochemical Methods Fu, Yao; Liu, Lei; Wang, Yi-Min The Journal of Physical Chemistry A, Vol. 110, Issue 17 https://doi.org/10.1021/jp055682x	journal	May 2006
σ-Aromaticity and σ-Antiaromaticity in Alkali Metal and Alkaline Earth Metal Small Clusters Alexandrova, Anastassia N.; Boldyrev, Alexander I. The Journal of Physical Chemistry A, Vol. 107, Issue 4 https://doi.org/10.1021/jp027008a	journal	January 2003
Theoretical study of the structure of lithium clusters Fournier, René; Bo Yi Cheng, Joey; Wong, Anna The Journal of Chemical Physics, Vol. 119, Issue 18 https://doi.org/10.1063/1.1615237	journal	November 2003
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules Hehre, W. J.; Ditchfield, R.; Pople, J. A. The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261 https://doi.org/10.1063/1.1677527	journal	March 1972

Similar Records

Cells containing solvated electron lithium negative electrodes

Journal Article · Fri Dec 01 00:00:00 EST 1989 · Journal of the Electrochemical Society; (USA) · OSTI ID:1376630

Uribe, F A; Semkow, K W; Sammells, A F

Understanding Conversion-Type Electrodes for Lithium Rechargeable Batteries

Journal Article · Fri Jan 26 00:00:00 EST 2018 · Accounts of Chemical Research · OSTI ID:1376630

Yu, Seung-Ho; Feng, Xinran; Zhang, Na; +2 more

Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox

Journal Article · Fri Dec 08 00:00:00 EST 2017 · Nature Energy · OSTI ID:1376630

Zhan, Chun; Yao, Zhenpeng; Lu, Jun; +13 more

Related Subjects

25 ENERGY STORAGE
lithium cluster
solvation energy
redox potential
stability

Title: Engineering Redox Potential of Lithium Clusters for Electrode Material in Lithium-Ion Batteries

Citation Formats

References (45)

Similar Records

Related Subjects