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Keywords:

  • deactivation;
  • dihydrogen;
  • homogeneous catalysis;
  • hydrogenation;
  • model discrimination;
  • simulation

Abstract

Model discrimination is one of the methods of choice to obtain a valid kinetic description of a catalytic reaction with minimal experimental effort. It allows fast judgement of catalyst behavior and its suitability for process development. Using dynamic experiments and modeling, the kinetics of a homogeneous hydrogenation with cationic rhodium-PyrPhos {[Rh(PyrPhos)(COD)]BF4} were investigated. A set of three batch experiments allowed the discrimination between 6 models. Qualitative and quantitative descriptions of the kinetic behavior could be derived. Most importantly, evidence for catalyst deactivation was gained.