We determined the binding energy of hydrogen to the closest packed surface for all nine group VIII transition metals as a function of surface coverage using quantum mechanics (density functional theory with the generalized gradient approximation) with periodic boundary conditions. The study provides a systematic comparison of the most stable surfaces of the nine group VIII transition metals, leading to results consistent with available surface science studies. We then use these to develop a simple thermodynamic model useful in estimating the surface coverage under typical heterogeneous catalysis conditions and compare these results to temperature programmed desorption experiments.

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption / FAGLIONI, Francesco; W. A., GODDARD III. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 122:1(2005), pp. 014704-014704-18. [10.1063/1.1814938]

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

FAGLIONI, Francesco;
2005

Abstract

We determined the binding energy of hydrogen to the closest packed surface for all nine group VIII transition metals as a function of surface coverage using quantum mechanics (density functional theory with the generalized gradient approximation) with periodic boundary conditions. The study provides a systematic comparison of the most stable surfaces of the nine group VIII transition metals, leading to results consistent with available surface science studies. We then use these to develop a simple thermodynamic model useful in estimating the surface coverage under typical heterogeneous catalysis conditions and compare these results to temperature programmed desorption experiments.
2005
122
1
014704
014704-18
Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption / FAGLIONI, Francesco; W. A., GODDARD III. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 122:1(2005), pp. 014704-014704-18. [10.1063/1.1814938]
FAGLIONI, Francesco; W. A., GODDARD III
File in questo prodotto:
File Dimensione Formato  
JCP122_014704_2005.pdf

Accesso riservato

Tipologia: Versione dell'autore revisionata e accettata per la pubblicazione
Dimensione 296.1 kB
Formato Adobe PDF
296.1 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/609233
Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 36
  • ???jsp.display-item.citation.isi??? 36
social impact