Hydrogenation Reactions on Au/TiC(001): Effects of Au-C Interactions on the Dissociation of H-2
Abstract
Density functional calculations carried out for realistic models evidence that Au particles supported on TiC(001) are very active towards H2 dissociation. The molecular mechanisms show that the support is not a mere spectator but plays a major role in the catalyzed reaction and acts as a reservoir of atomic H, making this system an excellent candidate as a catalyst for the hydrogenation of olefins and hydrodesulfurization reactions.
- Authors:
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source
- Sponsoring Org.:
- DOE - Office Of Science
- OSTI Identifier:
- 1001749
- Report Number(s):
- BNL-91324-2010-JA
Journal ID: ISSN 1867-3880; ISSN 1867-3899; R&D Project: CO-009; KC0302010; TRN: US201102%%479
- DOE Contract Number:
- DE-AC02-98CH10886
- Resource Type:
- Journal Article
- Journal Name:
- Chemcatchem
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 10; Journal ID: ISSN 1867-3880
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALKENES; CARBIDES; CATALYSTS; CHEMISTRY; DISSOCIATION; FUNCTIONALS; GOLD; HYDROGENATION; national synchrotron light source
Citation Formats
Rodriguez, J A, Florez, E, Gomez, T, Liu, P, and Illas, F. Hydrogenation Reactions on Au/TiC(001): Effects of Au-C Interactions on the Dissociation of H-2. United States: N. p., 2010.
Web.
Rodriguez, J A, Florez, E, Gomez, T, Liu, P, & Illas, F. Hydrogenation Reactions on Au/TiC(001): Effects of Au-C Interactions on the Dissociation of H-2. United States.
Rodriguez, J A, Florez, E, Gomez, T, Liu, P, and Illas, F. 2010.
"Hydrogenation Reactions on Au/TiC(001): Effects of Au-C Interactions on the Dissociation of H-2". United States.
@article{osti_1001749,
title = {Hydrogenation Reactions on Au/TiC(001): Effects of Au-C Interactions on the Dissociation of H-2},
author = {Rodriguez, J A and Florez, E and Gomez, T and Liu, P and Illas, F},
abstractNote = {Density functional calculations carried out for realistic models evidence that Au particles supported on TiC(001) are very active towards H2 dissociation. The molecular mechanisms show that the support is not a mere spectator but plays a major role in the catalyzed reaction and acts as a reservoir of atomic H, making this system an excellent candidate as a catalyst for the hydrogenation of olefins and hydrodesulfurization reactions.},
doi = {},
url = {https://www.osti.gov/biblio/1001749},
journal = {Chemcatchem},
issn = {1867-3880},
number = 10,
volume = 2,
place = {United States},
year = {Fri Oct 01 00:00:00 EDT 2010},
month = {Fri Oct 01 00:00:00 EDT 2010}
}
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