Maximum Entropy Production for Optimizing Carbon Catalysis: An Active-Matter-Inspired Approach

The static topology of surface characteristics and active sites in catalysis overlooks a crucial element: the dynamic processes of optimal pattern formation over time and the creation of intermediate structures that enhance reactions. Nature’s principle of coupling reaction and motion in catalytic processes by enzymes or higher organisms offers a new perspective. This work explores a novel theoretical approach by adding the time dimension to optimise topological variations using the Maximum Entropy Production (MEP) assumption. This approach recognises that the catalyst surface is not an unchanging energy landscape but can change dynamically. The time-dependent transport problem of molecules is here interpreted by a non-equilibrium model used for modelling and predicting dynamic pattern formation in excitable media, a class of active matter requiring an activation threshold. We present a nonlocal reaction–cross-diffusion (RXD) formulation of catalytic reactions that can capture the catalyst’s interaction with the target molecule in space and time. The approach provides a theoretical basis for future deep learning models and multiphysics upscaling of catalysts and their support structures across multiphysics fields. The particular advantage of the RXD approach is that it allows each scale to investigate dynamic pattern-forming processes using linear and nonlinear stability analysis, thus establishing a rule base for developing new catalysts.