(434f) Computational Design of Nano-Socketed Catalyst for Hydrogen Production and Utilization

Fossil fuels provide more than 80% of all the energy demands in the world. However, excessive dependence by expanding the population of the world on fossil fuels has become a critical global challenge in our society because they result in global warming and air pollution. In this situation, hydrogen has been considered a potentially cost-efficient clean fuel for the future economy because it is the most abundant element in the universe, the lightest element, sustainable, and non-toxic. To overcome this issue, the development of highly active and stable catalytic materials for hydrogen production and utilization is essential.

In this regard, exsolution has great potential to synthesize well-distributed metal nanoparticles (NPs) on the surface of oxide support materials. In particular, the exsolved NPs showed higher catalytic activity and stability for various surface reactions. By engineering that concept, we have explored the detailed mechanism and catalytic activity of oxide materials for hydrogen production and utilization. Based on our density functional theory (DFT) results, we will introduce (1) a possible driving force and thermodynamically favorable mechanism of exsolution phenomena, (2) the catalytic activity of exsolved NPs, and (3) how to utilize the exsolution phenomena for the design of highly active and stable catalysts. In addition, we will introduce our recent works on the catalytic activity of exsolved NPs for other electrochemical reactions, such as OER and ORR.