Ab initio based design of heterogeneous Pt bimetal catalysts: hydrogenation of aromatics.

01 October 2009 → 30 September 2015
Regional and community funding: Special Research Fund, Research Foundation - Flanders (FWO)
Research disciplines
  • Natural sciences
    • Theoretical and computational chemistry
    • Other chemical sciences
  • Engineering and technology
    • Automotive engineering
    • Catalysis and reacting systems engineering
    • Chemical product design and formulation
    • General chemical and biochemical engineering
    • Process engineering
    • Separation and membrane technologies
    • Transport phenomena
    • Other (bio)chemical engineering
Project description

This project aims at the further development and validation of the modeling techniques required for the ab initio design of heterogenneous bimetalic catalysts for aromatics hydrogenation.The developed methodology should allow coupling with available computer code for the simulation of chemical reactions and reactors, enabling the simultaneous optimazation of catalyst properties, industrial process conditions and the reactor confuguration.