The combination of surface science techniques with accurate quantum-mechanical numerical simulations applied to model catalytic systems like single-crystal samples under ultra-high vacuum conditions has allowed understanding and in selected cases predicting the catalytic behavior of materials, unveiling the contribution of surface structure, alloying, and coverage effects. Work is in progress nowadays to bridge to a certain extent the material and pressure gaps, dividing the single-crystal studies in vacuum typical of fundamental physics research and the investigation of catalysts under working (in situ and in operando) conditions. In this context and for the practical purpose of developing efficient catalysts, special attention is deserved nowadays to nanoparticles, due to their reactivity, surface to volume ratio, and peculiar behavior related to finite size effects. Furthermore, novel spectroscopic techniques that can be applied up to ambient pressure conditions and even in liquid and, in parallel, new algorithms for numerical simulations in realistic environments such as electrochemical cells are under development.

Heterogeneous catalysis towards the nanoscale: combining surface science experiments and numerical simulations

PERESSI, MARIA;VESSELLI, ERIK
2014

Abstract

The combination of surface science techniques with accurate quantum-mechanical numerical simulations applied to model catalytic systems like single-crystal samples under ultra-high vacuum conditions has allowed understanding and in selected cases predicting the catalytic behavior of materials, unveiling the contribution of surface structure, alloying, and coverage effects. Work is in progress nowadays to bridge to a certain extent the material and pressure gaps, dividing the single-crystal studies in vacuum typical of fundamental physics research and the investigation of catalysts under working (in situ and in operando) conditions. In this context and for the practical purpose of developing efficient catalysts, special attention is deserved nowadays to nanoparticles, due to their reactivity, surface to volume ratio, and peculiar behavior related to finite size effects. Furthermore, novel spectroscopic techniques that can be applied up to ambient pressure conditions and even in liquid and, in parallel, new algorithms for numerical simulations in realistic environments such as electrochemical cells are under development.
http://en.sif.it/activities/saggiatore/econtents
File in questo prodotto:
File Dimensione Formato  
bozze-singlepag-20140618.pdf

non disponibili

Descrizione: pdf editoriale
Tipologia: Documento in Versione Editoriale
Licenza: Digital Rights Management non definito
Dimensione 1.34 MB
Formato Adobe PDF
1.34 MB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11368/2847494
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact