What question did this study set out to answer?

This research aims to enhance the accuracy of enthalpy calculations for adsorbates using advanced methods.

January 16, 2026Faraday Discussions0 citationsOpen Access

Thermophysical properties of adsorbates with beyond-DFT accuracy from DFT data through error cancellation

SPSeth G. PorterGeorgia Institute of Technology BKBjarne Kreitz

Key Points

This research aims to enhance the accuracy of enthalpy calculations for adsorbates using advanced methods.
Utilized density functional theory (DFT) for initial calculations.
Applied error cancellation techniques to improve accuracy.
Analyzed thermophysical properties of adsorbates.
Achieved beyond-DFT accuracy in enthalpy calculations.
Demonstrated significant improvement over standard DFT methods.
Identified key thermophysical properties of various adsorbates.

Abstract

Predictive multiscale modeling of heterogeneously catalyzed reactions requires accurate enthalpies of adsorbates. These properties are typically calculated from density functional theory (DFT) using exchange-correlation functionals with the generalized-gradient approximation (GGA)...

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