Jayendran Iyer

Rational Design of Materials for Energy Applications usingComputational Methods

In search for a sustainable supply of energy, development of green and renewable processes is desirable for mitigating climate change. Towards fulfilling this goal, design of nanoscale materials with desirable level of catalytic and/or electrocatalytic properties, essentially holds the key to success. In this proposal, a bottom-up approach is adopted, wherein quantum mechanical ab initio density functional theory (DFT) simulations of reactions occurring on the material surface are guiding the rational design of the materials. Classical molecular dynamics (MD) simulations are further applied to dictate material design with desired functionalities. Overall, the ab initio level theory and classical molecular simulations provide us a mechanistic insight into the reaction, which in-turn offers us an opportunity to engineer the material itself. This is often implemented in experiments by changing the material surface, morphology and the characteristic length scales. The project proposal aims to identify well-defined materials for energy and catalytic applications.