Hydrogenation Reactions on Au/TiC(001): Effects of AuC Interactions on the Dissociation of H 2 | Zendy

Florez Elizabeth | Zendy; Gomez Tatiana | Zendy; Liu Ping | Zendy; Rodriguez José A. | Zendy; Illas Francesc | Zendy

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Hydrogenation Reactions on Au/TiC(001): Effects of AuC 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.

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