Theory-Guided Catalyst Design for Sustainable Energy Conversion and Chemical Production

Professor Samira Siahrostami, University of Calgary

Gavett Hall 202

Unprecedented climate change is undoubtedly the biggest challenge of the 21st century. Transitioning to sustainable sources of energy is an absolutely essential approach to reduce rising levels of CO2 in the atmosphere. Renewable energy technologies such as fuel cells, metal-air batteries and electrolyzers are set to play an important role in replacing fossil fuels and transforming harmful chemicals to valuable/harmless compounds. There are, however, severe shortcomings in the present technologies, prohibiting them to become more economically attractive. One of the most important problems is the lack of active, selective and inexpensive catalysts for these processes. This calls for fundamental and applied research in this area, whereby catalyst development is a very exciting avenue with the potential for global impact. Revolutionary understanding of surface reactivity as well as 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 talk, I will present my 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 1) oxygen reduction reaction for fuel cells¹ and hydrogen peroxide (H2O2) synthesis,^2,3 2) water oxidation reaction for H2O2 synthesis⁴ and 3) electrochemical CO2 reduction to produce valuable chemicals and fuels.^5,6

^References:
1. Kulkarni, A., Siahrostami, S. et al. Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction. Chem. Rev.118, 2302–2312 (2018).
2. Siahrostami, S. et al. Enabling direct H2O2 production through rational electrocatalyst design. Nat. Mater. 12, 1137–43 (2013).
3. Lu, Z., Chen, G., Siahrostami, S. et al. High-efficiency oxygen reduction to hydrogen peroxide catalysed by oxidized carbon materials. Nat. Catal. 1,  156–162(2018).
4. Shi, X. Siahrostami, S. et al. Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide. Nat. Commun. 8, 701 (2017).
5. Siahrostami, S. et al. Theoretical Investigations into Defected Graphene for Electrochemical Reduction of CO2. ACS Sustain. Chem. Eng. 5, 11080–11085(2017). 6. Kirk, C., Chen, L., Siahrostami, S. et al. Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene. ACS Cent. Sci. 3, 1286–1293(2017).