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PREDIBOND™ in Heterogeneous Catalysis: Predicting Activity Patterns

The performance of catalytic materials depends on complex phenomena linked to chemical
composition, preparation, activation procedures, and surface conditions under operational
conditions. This complexity requires a comprehensive arsenal of R&D approaches including
theoretical and computational methods. While many fundamental research efforts are
currently directed at a detailed understanding of surface reaction mechanisms, PREDIBOND™
focuses on bond strength and local chemical environment as central descriptors of chemical
reactivity.

PREDIBOND™ in Heterogeneous Catalysis: Predicting Activity Patterns

By combining in a unique and proprietary way experimental reactivity data on
model systems with experimental structural data and computed information, PREDIBOND
allows the classification of catalytic materials and thus the prediction of promising areas in
the catalyst design space. This application note focuses on the application of PREDIBOND to a
specific example in heterogeneous catalysis, namely hydrodesulphurizationactive metal sulfide surfaces.