Geometry and flexibility of optimal catalysts in a minimal elastic network model

TL;DR

This paper introduces a minimal elastic network model to study the geometric and physical constraints of catalyst design, revealing how optimal catalysts balance transition-state complementarity and flexibility.

Contribution

It presents a novel elastic network model to systematically analyze the geometry and flexibility constraints of catalyst design, highlighting the importance of these factors.

Findings

Optimal catalysts have geometries complementary to the transition state.

Flexibility of catalysts depends on reaction parameters and external conditions.

Physical models can guide catalyst design principles.

Abstract

We have a general knowledge of the principles by which catalysts accelerate the rate of chemical reactions but no precise understanding of the geometrical and physical constraints to which their design is subject. To analyze these constraints, we introduce a minimal model of catalysis based on elastic networks where the implications of the geometry and flexibility of a catalyst can be studied systematically. The model demonstrates the relevance and limitations of the principle of transition-state stabilization: optimal catalysts are found to have a geometry complementary to the transition state but a degree of flexibility that non-trivially depends on the parameters of the reaction as well as on external parameters such as the concentrations of reactants and products. The results illustrate how simple physical models can provide valuable insights on the design of catalysts.