Electrocatalysis plays a crucial role in advanced energy conversion. Developing catalysts with high activity, selectivity and stability is critical and desirable. In this talk, I will present the principles and strategies in heterogeneous catalysts design. Based on atomistic modeling and density functional theory simulations, the transition metals as catalysts utilized in fuel cell, water splitting and CO2 reduction reactions have been investigated. Different nanoscale architectures containing transition metals have been explored as electrocatalysts, ranging from the face-centered tetragonal Pt-based alloy with core-shell structure for oxygen reduction reaction, transition metal doped MoS2 for hydrogen evolution reaction to porphyrin-like graphene for CO2 reduction reaction. The systematic strategies for catalyst design in atomic scale will be illustrated by those examples. The understanding of their activity and selectivity enables us to design nano-scale materials serving as novel catalysts for those reactions. At last, I will outlook on the challenges and opportunities in future catalyst design.

Low-dimensional materials in heterogeneous electrocatalysis: from understanding to nanoengineering

2019 Spring National Meeting

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