Catalysis-hub.org

Catalysis-hub.org provides an open repository of quantum-mechanical reaction and adsorption data on catalytic surfaces to support computational catalysis research.

Key Features:

• Extensive Database: Hosts over 100,000 entries of chemisorption and reaction energies derived from electronic structure calculations.
• Systematic Large-scale Studies: Includes results from large-scale studies of adsorption and hydrogenation on bimetallic alloy surfaces.
• Detailed Reaction Information: Records surface composition, reaction energies, surface geometries, and calculational parameters for each entry.
• Curated Quantum-mechanical Results: Centralizes quantum-mechanical results compiled from publications for reuse in computational studies.

Scientific Applications:

• Catalyst Discovery and Development: Enables screening and comparison of catalytic materials for activity and selectivity.
• Sustainable Energy Research: Supports studies of catalytic materials relevant to energy conversion and storage.
• Mechanistic Analysis: Facilitates investigation of reaction mechanisms and surface interactions on alloy and elemental surfaces.
• Model Generation and Calculations: Provides quantum-mechanical data for generating models and performing new electronic-structure calculations.

Methodology:

Data are compiled from electronic structure (quantum-mechanical) calculations and systematic large-scale studies, reporting chemisorption and reaction energies, surface geometries, and calculational parameters extracted from publications.