Identifying systematic DFT errors in catalytic reactions

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Abstract

Using CO2 reduction reactions as examples, we present a widely applicable method for identifying the main source of errors in density functional theory (DFT) calculations. The method has broad applications for error correction in DFT calculations in general, as it relies on the dependence of the applied exchange–correlation functional on the reaction energies rather than on errors versus the experimental data. As a result, improved energy corrections can now be determined for both gas phase and adsorbed reaction species, particularly interesting within heterogeneous catalysis. We show that for the CO2 reduction reactions, the main source of error is associated with the C[double bond, length as m-dash]O bonds and not the typically energy corrected OCO backbone.
Original languageEnglish
JournalCatalysis Science & Technology
Volume5
Issue number11
Pages (from-to)4946-4949
Number of pages4
ISSN2044-4753
DOIs
Publication statusPublished - 2015

Bibliographical note

This article is published Open Access as part of the RSC's Gold for Gold initiative, licensed under a Creative Commons Attribution 3.0 Unported Licence.

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