Design of Multifunctional Materials for Energy Related Applications

The materials design by first-principles modeling provides an opportunity to study new materials for energy related applications. Today, the importance of this approach rapidly increases in chemical engineering and other disciplines. The atomic level of information, such as the properties of matter, will be obtained by the computational methods like density functional theory (DFT). The specific systems we will study are (a) crystalline membranes for gas purification (b) proton-conducting perovskites for fuel cells (c) Li-ion electrolytes, and (d) ferroelectric and multiferroic materials.   

Post-doctoral advisor: Professor Craig J. Fennie, School of Applied & Engineering Physics, Cornell University

Doctoral thesis advisor: Professor David S. Sholl, School of Chemical and Biomolecular Engineering, Georgia Institute of Technology