From Model to Mechanism in Heterogeneous Catalysis
Computational modeling using density functional theory (DFT) has become instrumental in understanding the complex mechanisms of heterogeneous catalysis. In this webinar, Ray Miyazaki will demonstrate how advanced DFT approaches can provide crucial insights into catalytic processes, focusing on silica-supported cobalt catalysts for CO2 hydrogenation. He will showcase how support modifications with various metals (Mg, Al, Ca, Ti, and Zr) influence catalyst performance and selectivity by altering metal-support interactions at the atomic level.
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