skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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 Li 3 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 Li 3 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.

Authors:
 [1];  [1]; ORCiD logo [2];  [3]
  1. Indian Inst. of Technology (IIT), Bhubaneswar (India)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Indian Inst. of Technology (IIT), Bhubaneswar (India); Rensselaer Polytechnic Inst., Troy, NY (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1376630
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Cluster Science
Additional Journal Information:
Journal Volume: 28; Journal Issue: 5; Journal ID: ISSN 1040-7278
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; lithium cluster; solvation energy; redox potential; stability

Citation Formats

Kushwaha, Anoop Kumar, Sahoo, Mihir Ranjan, Nanda, Jagjit, and Nayak, Saroj Kumar. Engineering Redox Potential of Lithium Clusters for Electrode Material in Lithium-Ion Batteries. United States: N. p., 2017. Web. doi:10.1007/s10876-017-1260-7.
Kushwaha, Anoop Kumar, Sahoo, Mihir Ranjan, Nanda, Jagjit, & Nayak, Saroj Kumar. Engineering Redox Potential of Lithium Clusters for Electrode Material in Lithium-Ion Batteries. United States. doi:10.1007/s10876-017-1260-7.
Kushwaha, Anoop Kumar, Sahoo, Mihir Ranjan, Nanda, Jagjit, and Nayak, Saroj Kumar. Sat . "Engineering Redox Potential of Lithium Clusters for Electrode Material in Lithium-Ion Batteries". United States. doi:10.1007/s10876-017-1260-7. https://www.osti.gov/servlets/purl/1376630.
@article{osti_1376630,
title = {Engineering Redox Potential of Lithium Clusters for Electrode Material in Lithium-Ion Batteries},
author = {Kushwaha, Anoop Kumar and Sahoo, Mihir Ranjan and Nanda, Jagjit and Nayak, Saroj Kumar},
abstractNote = {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 Lin (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.},
doi = {10.1007/s10876-017-1260-7},
journal = {Journal of Cluster Science},
issn = {1040-7278},
number = 5,
volume = 28,
place = {United States},
year = {2017},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
journal, October 1982

  • Francl, Michelle M.; Pietro, William J.; Hehre, Warren J.
  • The Journal of Chemical Physics, Vol. 77, Issue 7, p. 3654-3665
  • DOI: 10.1063/1.444267

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

  • Hehre, W. J.; Ditchfield, R.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
  • DOI: 10.1063/1.1677527