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Using Density Functional Theory to Screen for New Catalysts for Fischer Tropsch Synthesis

Objetivo

Fischer Tropsch synthesis of hydrocarbons from hydrogen and carbon monoxide is one of the most important industrial processes and despite being used for 70 years the detailed mechanisms are not quite understood, in particular regarding the selectivity of the catalysts. We intend to use density functional computer simulations in order to gain a detailed knowledge of the catalytic reaction and try and pinpoint important parameters determining the activity and more importantly the selectivity of current Fischer Tropsch catalysts. Using this knowledge we will try and screen for new highly selective catalyst materials, possibly also with improved properties such as better resistance to degradation in time and lower operating temperature. In collaboration with experimental groups we will try and synthesise the proposed materials and determine their catalytic activity and selectivity. By combining experimental data and calculations we hope to further improve the performance of the proposed catalyst materials.

Ámbito científico (EuroSciVoc)

Tema(s)

Convocatoria de propuestas

FP6-2002-MOBILITY-5
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Régimen de financiación

EIF - Marie Curie actions-Intra-European Fellowships

Coordinador

TECHNICAL UNIVERSITY OF DENMARK
Aportación de la UE
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Coste total
Sin datos