- Marie-Françoise Reyniers, Maarten K. Sabbe and Guy B. Marin (Laboratory for Chemical Technology, Ghent University, BE),
This presentation illustrates that the design of bimetallic catalysts can be speeded up by combining (i) first principles based activity-catalyst descriptor relations, (ii) micro-kinetic modelling, and (iii) multi-objective optimization.
Supported Pt is used in a variety of hydrogenation and dehydrogenation reactions and plays a key role in various industrial and environmentally important processes. Pt-bimetallic catalysts often display catalytic properties that differ from those of the parent Pt-metal and offer the opportunity to obtain new catalysts with enhanced selectivity, activity, and stability. Fundamental kinetic models that include catalyst descriptors obtained from Density Functional Theory (DFT) calculations enable to obtain a better understanding of the origin of the catalytic behaviour of Pt-bimetallics and to provide guidelines for optimal catalyst properties.
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