Rational Catalyst Design I: Computational Approach

Rational catalyst design has the potential to speed up the discovery of new materials with tailored properties and eventually eliminate trial-and-error testing. The identification of relevant descriptors, screening methods, and the development of structure-property relationships are just a few examples that illustrate these efforts. This session welcomes contributions that describe experimental or theoretical methods that aim to enable the rational design catalytic materials with improved activity, selectivity, stability, or poison resistance. Section I of Rational Catalyst Design focuses on the rational design of catalyst active sites and their surrounding environments to achieve improved activity, selectivity, or stability.