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Hydrogenation Reactions on Au/TiC(001): Effects of AuC Interactions on the Dissociation of H 2
Author(s) -
Florez Elizabeth,
Gomez Tatiana,
Liu Ping,
Rodriguez José A.,
Illas Francesc
Publication year - 2010
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201000190
Subject(s) - hydrodesulfurization , dissociation (chemistry) , catalysis , density functional theory , chemistry , materials science , computational chemistry , organic chemistry
Density functional calculations carried out for realistic models evidence that Au particles supported on TiC(001) are very active towards H 2 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.