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

Seth G. Porter; Bjarne Kreitz

doi:10.1039/d5fd00144g

January 1, 2026Faraday DiscussionsOpen Access

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

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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.

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Implication

Predictive modeling estimates accurate enthalpies of adsorbates, suggesting improved catalysis efficiency.

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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Cite This Study

Porter et al. (2026) studied this question.

synapsesocial.com/papers/6969d44b940543b977709328 https://doi.org/10.1039/d5fd00144g

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

Key Points

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Implication

Abstract

Discussion

Cite This Study

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

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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