Unifying thermochemistry concepts in computational heterogeneous catalysis.

Area of Science:

• Computational Chemistry
• Materials Science
• Chemical Engineering

Background:

• Thermophysical properties from density functional theory (DFT) are crucial for understanding heterogeneous catalysis.
• Inconsistent referencing and reporting of DFT-derived enthalpies and free energies hinder reproducibility and data utilization.
• DFT calculations often contain exchange-correlation errors requiring corrections that are not consistently documented.

Purpose of the Study:

• To establish consistent terminology and definitions for thermochemical data in computational catalysis.
• To review and unify existing methods for handling DFT-derived energetic data.
• To facilitate the correction and alignment of energies across different data sources.

Main Methods:

• Introduction of a standardized set of terminology and definitions.
• Review and unification of existing approaches using a linear algebra framework.
• Development of tools for correcting and aligning energies between diverse data formats.

Main Results:

• A unified framework for handling thermochemical data from DFT calculations.
• Facilitation of energy correction and alignment across different data sources.
• Promotion of sharing and reuse of *ab initio* data in computational catalysis.

Conclusions:

• Standardization of thermochemistry concepts in computational heterogeneous catalysis enhances fundamental understanding.
• Reduced computational cost and accelerated design of high-performance catalysts.
• Improved consistency and reusability of computational data for catalysis research.