CATKINAS: A large-scale catalytic microkinetic analysis software for mechanism auto-analysis and catalyst screening

As an effective method to analyze complex catalytic reaction networks, microkinetic modeling is gaining increasing popularity in the catalytic activity evaluation and rational design of heterogeneous catalysts. An automated simulator with stable and reliable performance is especially useful and in great request. Here we introduce the CATKINAS package developed for large-scale microkinetic modeling and analysis. Featuring with a multilevel solver and a multifunctional analyzer, CATKINAS can provide both accurate solutions and various quantitative and automatic analysis for a wide range of catalytic systems. The structure and the basic workflow are overviewed with the multilevel solver particularly illustrated. Also, we take the CO methanation reaction as an example to illustrate the application and efficiency of the CATKINAS package.

Automated summary

Microkinetic modeling is increasingly popular for analyzing complex catalytic reaction networks, and the CATKINAS package, with its multilevel solver and multifunctional analyzer, provides accurate solutions and automatic analysis for a wide range of catalytic systems. The software's structure, workflow, and efficiency are demonstrated using the example of CO methanation reaction.