Advanced Catalyst Discovery for Clean Energy Transformation

Transitioning to sustainable sources of energy is essential to reducing rising levels of CO2 in the atmosphere. Renewable energy technologies such as fuel cells and metal-air batteries are set to play an important role while electrolysis cells can tackle the important clean energy challenge in transforming low-value chemicals such as carbon dioxide (CO2), water (H2O) and nitrogen (N2) to valuable compounds such as fuels, hydrogen and ammonia. Catalysts (critical materials that boost the rate of chemical reactions) are at the heart of all clean energy technologies; our current lack of efficient catalysts severely prohibits these technologies from becoming more economically attractive. Catalyst development offers an exciting avenue with potential for global impact through understanding of surface reactivity. Identifying efficient catalysts have been facilitated by recent advances in theoretical tools, especially density functional theory (DFT), which combines computational efficiency with an acceptable accuracy. In this seminar, I will present our recent research activities on atomic scale understanding of the frontiers of existing catalysts toward reactions of importance for clean energy processes and ultimately designing more efficient catalyst for energy conversion and chemical production. More specifically, I focus on catalyst design for 1) oxygen reduction reaction for fuel cells1, hydrogen peroxide (H2O2) synthesis,2-9 and 3) ammonia synthesis.10,11