We are developing a theoretical description of the relationship between the microscopic properties and macroscopic behaviors of energy related materials. Current interests include the role of the nanoscale in enhancing cycling stability in anode and cathode materials. We are particularly interested in how to manipulate electronic and ionic conductivity, thermodynamic stability, phasee transitions, reaction barriers and other performance characteristics via doping of materials. Density functional theory, AIMD, MD are primary methodologies, though higher level thermodynamic models or Monte Carlo simulations are also used.

References

“Facile Proton Transport in Ammonium Borosulfate - An Unhumidified Solid Acid Polyelectrolyte for Intermediate Temperatures” M. Ward, B.L. Chaloux, M.D. Johannes, A. Epshteyn  Advanced Materials (2020)

“The power of aerogel platforms to explore mesoscale transport in catalysis”

Debra R. Rolison, Jeremy J. Pietron, Evan R. Glaser, Todd H. Brintlinger, James P. Yesinowski, Paul A. DeSario, Joseph S. Melinger, Adam D. Dunkelberger, Joel B. Miller, Catherine L. Pitman, Jeffrey C. Owrutsky, Rhonda M. Stroud, and Michelle D. Johannes  ACS Applied Materials and Interfaces (2020)

“Oxygen character in the density of states as an indicator of the stability of Li-ion battery cathode materials”  

M.D. Johannes, Karen Swider-Lyons, Corey T. Love

Solid State Ionics 286, 83 (2016)

“Defect Physics and Chemistry in Layered Mixed Transition Metal Oxide Cathode Materials: (Ni,Co,Mn) vs (Ni,Co,Al)”

K. Hoang and M.D. Johannes

Chem. Mat. 28 (5), pp 1325–1334 (2016)

“Handbook of Electrochemistry”

Chapter: Density functional calculations of electrochemical energy storage properties

M.D.  Johannes, C.T.  Love, K. Swider-Lyons

Springer, 2016