Catalysis Hub

Catalysis Hub hosts a database of electronic-structure-derived chemisorption and reaction energies for catalytic surface reactions to support computational catalysis research.

Key Features:

• Comprehensive Database: Contains over 100,000 entries of chemisorption and reaction energies derived from electronic structure calculations and is continuously updated.
• Systematic Studies: Includes results from large-scale systematic studies of chemical adsorption and hydrogenation on bimetallic alloy surfaces.
• Detailed Reaction Information: Provides per-reaction data including surface composition, reaction energy, surface geometries, and calculational parameters.

Scientific Applications:

• Extending Calculations: Enables researchers to conduct new electronic-structure calculations that build upon existing datasets.
• Modeling and Prediction: Supports generation of models that predict catalytic behavior under various conditions using quantum-mechanical results.
• Materials Discovery for Sustainable Energy: Accelerates discovery and development of novel catalytic materials aimed at sustainable energy applications.

Methodology:

Data are derived from electronic structure calculations and systematically compiled from diverse publications.