CatMAP

Official Resources

• Homepage: https://catmap.readthedocs.io/
• Documentation: https://catmap.readthedocs.io/
• Source Repository: https://github.com/SUNCAT-Center/CatMAP
• License: GPL v3

Overview

CatMAP is a software package for thermodynamic and kinetic modeling of catalytic reactions. It allows users to create microkinetic models based on DFT-calculated energies. CatMAP automates the solution of the mean-field rate equations to predict turnover frequencies (TOF), coverages, and reaction rates as a function of temperature and pressure.

Scientific domain: Heterogeneous catalysis, microkinetic modeling
Target user community: Catalysis researchers

Capabilities (CRITICAL)

• Microkinetics: Solves steady-state rate equations.
• Scaling Relations: Uses linear scaling relations/BEP relations to estimate energies across materials.
• Parser: Reads energy inputs from text files (table format).
• Analysis: Rate control analysis, degree of rate control, coverage maps.
• Phase Diagrams: Surface coverage phase diagrams.

Sources: CatMAP documentation, Comp. Phys. Comm. 204, 206 (2016)

Inputs & Outputs

• Input formats: Python setup script, energy table (txt)
• Output data types: Rates, coverages, plots

Interfaces & Ecosystem

• ASE: Used for some thermodynamic utilities.
• Matplotlib: For plotting results.

Workflow and Usage

1. Define reaction mechanism (elementary steps).
2. Provide formation energies of intermediates (from DFT).
3. model = ReactionModel(setup_file='setup.mkm')
4. model.run()
5. Analyze TOF vs T/P.

Performance Characteristics

• Fast solution of algebraic/differential equations.
• Bottleneck is usually gathering DFT data.

Application Areas

• Catalyst screening
• Understanding reaction mechanisms
• Volcano plots

Community and Support

• Developed by SUNCAT (Stanford/SLAC)
• Active user base in catalysis

Verification & Sources

Primary sources:

1. GitHub: https://github.com/SUNCAT-Center/CatMAP
2. Publication: A. J. Medford et al., Comp. Phys. Comm. 204, 206 (2016)

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: COMPREHENSIVE
• Source: OPEN (GitHub)
• Development: ACTIVE
• Applications: Microkinetic modeling, catalysis