A comparative test of different density functionals for calculations of NH3-SCR over Cu-Chabazite
Author:
Affiliation:
1. Department of Physics and Competence Centre for Catalysis
2. Chalmers University of Technology
3. SE-412 96 Göteborg
4. Sweden
5. Umicore Denmark ApS
6. DK-2800 Kgs. Lyngby
7. Denmark
Abstract
A general challenge in density functional theory calculations is to simultaneously account for different types of bonds. Here, different exchange–correlation functionals are explored for O2 dissociation over Cu(NH3)2+ complexes in Cu-Chabazite.
Funder
Energimyndigheten
Vetenskapsrådet
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP01576K
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