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MARCO BERTINI

CO-PROX on MnO2 catalysts: DFT-based microkinetic and experimental macrokinetic approaches

  • Authors: Gueci L.; Arena F.; Todaro S.; Bonura G.; Cajumi A.; Bertini M.; Ferrante F.; Nania C.; Duca D.
  • Publication year: 2024
  • Type: Articolo in rivista
  • OA Link: http://hdl.handle.net/10447/633333

Abstract

A microkinetic analysis in terms of DFT-calculated temperature-dependent Gibbs free energies was performed for the oxidation reactions of CO and H2 on a model Mn4O8 cluster. Apparent activation energies data predict a peculiar CO preferential oxidation pattern of Mn(IV) sites in presence of hydrogen (PROX) substantiated by the unprecedented PROX behavior of a nanocomposite MnCeOx catalyst in the range of 353–423 K under both ideal and real process conditions. Micro- and macrokinetic data on the “model” cluster and “real” catalyst are discussed.