Grant: Canada Research Chairs

The current industrial processes used to produce critical chemicals such as hydrogen (H2), ammonia (NH3), methanol (CH3OH), and hydrogen peroxide (H2O2) are energy intensive and contribute to greenhouse gas emissions. These chemicals are known not only for their critical role in various industrial processes but also for their strategic importance as alternative and emerging clean fuels for our current and future sustainable energy demands. Electrochemical processes powered by renewable energy sources such as wind, hydro, and solar provide sustainable, clean (zero carbon footprint), and modular routes with the potential for large-scale deployment. The main impediment to the large-scale application of electrochemical conversion technologies is a lack of earth-abundant, active, selective, and stable catalyst materials for long-term operation. A catalyst is a material that increases the rate of reaction. Dr. Samira Siahrostami's innovative CRC research program aims to apply computational frameworks, in particular, density functional theory (DFT) calculations to screen a variety of nanostructure materials as potential catalysts for the electrochemical synthesis of these value-added chemicals. The ultimate goal is to understand the fundamentals of catalysis using computer simulation, and to facilitate and accelerate the in-silico design and discovery of catalyst materials for the green production of those key chemicals.