(192a) Bridging Homogenous and Heterogenous Catalysts: Computational Design of Catalysts at Atomic Scale

Achieving low cost, high activity and selectivity at the same time is highly critical and desirable but challenging in developing innovative catalysts. Learning from enzymes, homogenous and heterogenous catalysts to design new catalysts that can integrate their advantages is a promising solution. In this talk, I will discuss my past work on leveraging computational tools to accelerate the design process towards bridging homogenous and heterogenous catalysts. Take Mo/W containing catalysts for example, I will show examples from high-throughput screening on Mo/W molecular complexes for bio-inspired formate oxidation catalysts design, to modeling transition metal doped MoS₂ for catalyzing hydrogen evolution reaction (HER) based on first-principles simulations. From those examples, I will elaborate the challenges in bridging molecular complexes and heterogenous 2D materials for catalysis based on physical chemistry principles. The knowledge will provide new principles for future rational catalysts design.