(471b) Computational Design of Electrochemical CO2 Reduction Catalysts

The importance of electrochemical catalysts rapidly growing due to their wide applications in renewable energy conversion and storage. Based on the fundamental mechanism of the electrochemical catalysts, to understand, predict, and thereby design the electrochemical catalyst materials, we develop first-principles based multi-scale computational methods. In this talk, I will discuss our recent works demonstrating how the computational materials simulations can aid understanding the electrochemical systems and designing efficient catalyst materials for the CO₂ conversion technology, which is considered as a complementary part of hydrogen technology. On the basis of our series works, we suggest design principles to realize efficient CO₂ conversion catalyst materials. We expect this work to provide useful insights to guide the development of a feasible strategy for CO₂ conversion, which will help developing a sustainable economy for the present and the future.

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