CATKINAS

CATKINAS performs microkinetic modeling and automated mechanism analysis to evaluate catalytic reaction networks and support catalyst screening for heterogeneous catalysis.

Key Features:

• Automated Simulation: Provides an automated simulator for stable, large-scale microkinetic simulations.
• Multilevel Solver: Implements a multilevel solver to obtain accurate solutions across different levels of reaction complexity.
• Multifunctional Analyzer: Includes a multifunctional analyzer for quantitative and automated analysis of catalytic mechanisms.
• Wide Range Application: Supports a broad spectrum of catalytic systems relevant to heterogeneous catalysis studies.

Scientific Applications:

• Catalyst Screening: Enables catalyst screening by evaluating catalytic activity through microkinetic simulations.
• Reaction Network Analysis: Automates analysis of complex catalytic reaction networks.
• Heterogeneous Catalysis Research: Aids understanding and optimization of heterogeneous catalytic processes and catalyst design.

Methodology:

Uses microkinetic modeling with automated mechanism analysis and a multilevel solver; demonstrated on the CO methanation reaction.