Scientific Calendar Event



Starts 12 May 2010 17:00
Ends 12 May 2010 20:00
Central European Time
ICTP
Leonardo da Vinci Building Luigi Stasi Seminar Room
Strada Costiera, 11 I - 34151 Trieste (Italy)
Scaling relations are presented which have the capability to estimate adsorbate-surface bond energies for hydrogen-containing molecules on transition metal surfaces with reasonable accuracy. The relations provide a method for estimating hydrogenation reaction energies, leading to new possibilities in using electronic structure simulations in the search for new catalysts. Using the selective hydrogenation of acetylene to ethylene as an example, it is shown how the adsorption energy of one single species can be used as a descriptor for the catalytic activity and selectivity. A number of alloys are investigated and new catalysts are singled out and experimentally tested, leading to the suggestion of new potential catalysts not containing precious metals. That scaling relations hold for adsorption energies of molecules larger than one carbon atom, suggests they can provide a method for treating the surface chemistry of more complex hydrocarbons. It is finally shown that the scaling model surprisingly can be generalized to the surfaces of more complex materials such as oxides and nitrides.
  • M. Poropat