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Title: 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}
}