CPL - Chalmers Publication Library
| Utbildning | Forskning | Styrkeområden | Om Chalmers | In English In English Ej inloggad.

Kinetic Regimes in Ethylene Hydrogenation over Transition-Metal Surfaces

Christopher Heard (Institutionen för fysik (Chalmers) ; Kompetenscentrum katalys (KCK)) ; Chaoquan Hu (Institutionen för kemi och kemiteknik ; Kompetenscentrum katalys (KCK)) ; Magnus Skoglundh (Institutionen för kemi och kemiteknik, Teknisk ytkemi ; Kompetenscentrum katalys (KCK)) ; Derek Creaser (Institutionen för kemi och kemiteknik, Kemisk reaktionsteknik ; Kompetenscentrum katalys (KCK)) ; Henrik Grönbeck (Institutionen för fysik, Kemisk fysik (Chalmers) ; Kompetenscentrum katalys (KCK))
ACS Catalysis (2155-5435). Vol. 6 (2016), 5, p. 3277-3286.
[Artikel, refereegranskad vetenskaplig]

A first-principles microkinetic model has been developed and applied to ethylene hydrogenation over close-packed transition-metal surfaces of Ru, Rh, Pd, Os, Ir, and Pt. The model is based on density functional theory calculations, which have been used to determine the activation energies of the elementary steps of the reaction according to the Horuiti-Polanyi mechanism. A sensitivity analysis of the activity with respect to the kinetic parameters reveals distinctly different kinetic regimes across the periodic table. For Ru and Ir, the activity is controlled by the activation energy for ethylene to ethyl hydrogenation, whereas the other metals also have a sensitivity to the second hydrogenation step. The analysis shows, furthermore, that the activity could be enhanced considerably with minor reductions of the hydrogenation barriers.

Nyckelord: microkinetic modeling, DFT, hydrogenation, transition metals, ethylene



Den här publikationen ingår i följande styrkeområden:

Läs mer om Chalmers styrkeområden  

Denna post skapades 2016-06-17. Senast ändrad 2016-07-08.
CPL Pubid: 237873

 

Läs direkt!


Länk till annan sajt (kan kräva inloggning)