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- Title
Relation between Hydrogen Evolution and Hydrodesulfurization Catalysis.
- Authors
Šarić, Manuel; Moses, Poul Georg; Rossmeisl, Jan
- Abstract
A relation between hydrogen evolution and hydrodesulfurization catalysis was found by density functional theory calculations. The hydrogen evolution reaction and the hydrogenation reaction in hydrodesulfurization share hydrogen as a surface intermediate and, thus, have a common elementary step, which indicates that the same catalyst should perform well for both hydrogen evolution and hydrogenation. If that catalyst also fulfills additional criteria for breaking carbon-sulfur bonds and releasing hydrogen sulfide, it will be a good hydrodesulfurization catalyst. The hydrogen evolution reaction is normally performed at room temperature and standard pressure, whereas the hydrodesulfurization reaction is driven by high temperature and pressure. Owing to the very different operating conditions, the adsorption free energy of hydrogen differs between hydrodesulfurization and the hydrogen evolution reaction, which makes the connection between the two less obvious.
- Subjects
HYDROGEN production; DESULFURIZATION; CATALYSIS; DENSITY functional theory; HYDROGENATION
- Publication
ChemCatChem, 2016, Vol 8, Issue 21, p3334
- ISSN
1867-3880
- Publication type
Article
- DOI
10.1002/cctc.201601014