(253h) First-Principles Density Functional Theory Modeling Assisted Understanding on the Redox Properties of Nitrogen Doped Organic Molecules

Jiwoong Kang^{1, 2}, Ki Chul Kim¹, and Seung Soon Jang¹

¹School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive NW, Atlanta, GA 30332-0245, USA

²School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive NW, Atlanta, GA 30332-0100, USA

Lithium-ion battery has attracted as a candidate for an efficient storage of the electrochemical energy towards the applications to the portable devices and electric vehicles owing to its high performance and cyclic stability. Despite of its potential, the slow diffusion of lithium ions due to the intrinsic property of the cathode materials mainly employing transition metal oxides results in the poor power density and thus impedes the practical applications of the lithium-ion battery. In addition, finding cathode materials with high redox potentials is another critical issue to be resolved for developing high-potential lithium-ion batteries. In this study, we introduced a series of organic molecules in which it is believed the diffusion of the lithium ions would be significantly improved. In this study, we investigated redox chemistry of a series of nitrogen doped organic molecules with different geometry of doped atom. First-principles density functional theory was employed to stress the geometric effect of doped atoms on redox chemistry. This study will provide extended understanding of strategies used to improve properties of lithium ion battery.