Abstract
Fuel cells are clean and sustainable energy conversion devices for power generation, and platinum and other platinum-group-metal (PGM) have been long known as the most effective catalystsfor the oxygen reduction reaction (ORR) in fuel cells. However, the scarcity and high costof the PGM-based ORR catalysts are main obstacles forcommercialization of the fuel cell technology. Therefore, searching high-performance PGM-free ORR catalysts has been a key scientific issue in the development of fuel cells. In this talk, we will present our recent progress on computational design of ORR catalysts based on two-dimensional nanomaterials, especially single-atom catalysts and metal-free catalysts. Notably our designed nanocatalysts can be experimentally realized by standard procedures, as evidenced by our recent collaborations with experimental peers. We are calling for more interplays between theory and experiment, which will greatly facilitate the catalyst discovery and innovation.
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