Molecular adsorption at Pt(111). How accurate are DFT functionals?
Author:
Affiliation:
1. University of Lyon
2. CNRS
3. Laboratoire de Chimie
4. ENS de Lyon
5. 69364 Lyon
Abstract
Recent DFT functionals including van der Waals contributions are benchmarked against micro calorimetric measurement for chemisorption on Pt(111). OptPBE-vdW and PBE-dDsC are found to be the most accurate, especially for unsaturated molecules where large errors can be committed with other functionals as PBE.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP04534G
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