In by admin

Name Dr. Carlos Aguirre-Velez
Organization or Institution FSU
Presentation Type Poster
Topic Computational Chemistry

Kinetics of Li intercalation on graphene interlayers


Carlos I. Aguirre-Vélez, 1,2,3

Jingshu Hui, 4,5

Nijamudheen A, 1,2,3

Joaquín Rodríguez-López 4,5


Jose L. Mendoza-Cortes, 1,2,3

Author Institution(s)

1 Department of Chemical & Biomedical Engineering, Florida A&M – Florida State University, Joint College of Engineering, 2525 Pottsdamer Street, Tallahassee, Florida, 32310, United States
2 Condensed Matter Theory, National High Magnetic Field Laboratory (NHMFL), Florida State University, 1800 E. Paul Dirac Drive, Tallahassee, Florida, 32310, United States
3 Department of Physics, Scientific Computing, Materials Science and Engineering Program, High Performance Materials Institute, Florida State University, 77 Chieftan Way, Tallahassee, FL 32306, United States
4 Department of Chemistry, University of Illinois at Urbana– Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, United States
5 Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana−Champaign, 405 North Mathews Avenue Urbana, Illinois 61801, United States


Graphene has great possibilities for creating new materials with amazing properties. Among all the applications for graphene, electrodes for ion batteries are particularly interesting. Theoretical approaches have shown significant interest in the intercalation and adsorption of alkaline ions on pristine graphene or single layer graphene. In graphite, the interlayer interactions are dominated by van der Waals forces, but when the graphite is intercalated with Li, other effects take place because bonding between Li and graphene layers is ionic and the interaction process is strongly dependent on the number of neighboring delithiated interlayers at any given time. We carried out molecular reaction dynamics simulations with the ReaxFF force field. Several trials of each configuration at the same conditions and different numbers of atoms were run.  We present diffusion coefficients for Li atoms by MSD versus time curves calculated for the movement in each interlayer.