Interconnected Digital Solutions to Accelerate Modeling of the Reaction Kinetics in Catalysis

Abstract

AbstractMicrokinetic modeling is a widely used tool in the domain of heterogeneous catalysis to gain valuable insights about the fundamental surface kinetics, crucial to designing improved catalysts. The development of a microkinetic model is a multi‐step process that demands expertise, a wide variety of experimental techniques, substantial computational resources, and extensive time and effort. In light of these challenges, automation within catalysis research is becoming increasingly important to allow exploration of a broader range of catalytic systems in a shorter timeframe. To this extent, a variety of digital tools and software have been developed to accelerate the development of microkinetic models. This work aims to highlight a selection of these tools that address the various challenges confronting the researchers in this field. These tools address diverse aspects, from the efficient storage of research data that allows easy retrieval and reuse, to the establishment of automated workflows that harness state‐of‐the‐art numerical solvers and algorithms that reduce manual effort. Through the use of automation, these aim to expedite and streamline the development and validation of models for catalytic systems, thereby reducing errors and increasing efficiency.