We investigate by density-functional theory simulations several elementary reactions associated to direct methane-to-methanol conversion on clean Rh(111) surfaces and on Rh adatoms on Rh(111). Energy barriers and reaction paths have been determined by the nudged elastic band method. The rate-limiting step in the process, C-O bond formation, has higher activation energy than the one for complete methane dehydrogenation. Our analysis enables us to understand the effect of defects on the reactivity and rules out Rh as candidate catalyst for methanol synthesis.

Analysis of methane-to-methanol conversion on clean and defective Rh surfaces / G. Fratesi, S. De Gironcoli. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 125:4(2006), pp. 044701.1-044701.7.

Analysis of methane-to-methanol conversion on clean and defective Rh surfaces

G. Fratesi
;
2006

Abstract

We investigate by density-functional theory simulations several elementary reactions associated to direct methane-to-methanol conversion on clean Rh(111) surfaces and on Rh adatoms on Rh(111). Energy barriers and reaction paths have been determined by the nudged elastic band method. The rate-limiting step in the process, C-O bond formation, has higher activation energy than the one for complete methane dehydrogenation. Our analysis enables us to understand the effect of defects on the reactivity and rules out Rh as candidate catalyst for methanol synthesis.
density-functional theory; C-H; bond activation; RH(111); oxidation; FEO+; decomposition; adsorption; reactivity; energetics
Settore FIS/03 - Fisica della Materia
Settore CHIM/02 - Chimica Fisica
2006
Article (author)
File in questo prodotto:
File Dimensione Formato  
JCP_2006_v125_p044701_Fratesi_methane_to_methanol_on_clean_defective_Rh_surf.pdf

accesso riservato

Descrizione: paper
Tipologia: Publisher's version/PDF
Dimensione 193.36 kB
Formato Adobe PDF
193.36 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

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: https://hdl.handle.net/2434/442349
Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 35
  • ???jsp.display-item.citation.isi??? 32
social impact