Computational Methods to Assist in the Discovery of New Materials
The Bernhardt group is using computational methods to assist in the discovery of new materials for battery electrodes. We work in collaboration with the Wang group and researcher Marlies Hankel and Delai Ye have recently been awarded a Discovery Project grant for this work.
Recent publications have included:
Lithium and Sodium Storage on Graphitic Carbon Nitride. Marlies Hankel, Delai Ye, Lianzhou Wang, and Debra J. Searles. J. Phys. Chem. C, 2015, 119 (38), pp 21921–21927
Lithium storage on carbon nitride, graphenylene and inorganic graphenylene. Marlies Hankel and Debra J. Searles. Phys. Chem. Chem. Phys., 2016, 18, 14205-14215
Sodium-intercalated bulk graphdiyine as an anode material for rechargeable batteries, Journal of Power Sources, 343, 354-363 (2017)