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

Area of Science:

• Chemical Engineering
• Computational Chemistry
• Materials Science

Background:

• Microkinetic modeling is crucial for analyzing complex catalytic reactions and designing heterogeneous catalysts.
• There is a growing demand for automated, reliable simulation tools in this field.

Purpose of the Study:

• To introduce CATKINAS, a novel package for large-scale microkinetic modeling and analysis.
• To provide a tool with a multilevel solver and multifunctional analyzer for accurate solutions and automated analysis.

Main Methods:

• Development of the CATKINAS package featuring a multilevel solver and a multifunctional analyzer.
• Overview of the package structure and basic workflow.
• Illustration of application using the CO methanation reaction.

Main Results:

• CATKINAS enables accurate solutions for microkinetic modeling.
• The package provides quantitative and automatic analysis for diverse catalytic systems.
• Demonstrated efficiency and applicability through the CO methanation example.

Conclusions:

• CATKINAS is an effective tool for large-scale microkinetic modeling and analysis.
• The package supports catalytic activity evaluation and rational catalyst design.
• CATKINAS offers a stable and reliable solution for complex catalytic systems.