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

01-OCT-09 – 30-SEP-12

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.