Renewable Energy and Chemicals (REC) Research Group: Design of nanoscale materials with superior catalytic or electrocatalytic properties, essentially holds the key to success for developing renewable energy and chemicals. In our efforts, a bottom-up approach is applied, wherein quantum mechanical ab initio density functional theory (DFT) simulations of reactions occurring on the material surface are guiding the rational design of heterogeneous catalysts. The inherent design ideas vary and depend on the problem at hand. Overall, the ab initio level theoretical 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.

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