Analysis of methane-to-methanol conversion on clean and defective Rh surfaces (Articolo in rivista)

Type
Label
  • Analysis of methane-to-methanol conversion on clean and defective Rh surfaces (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.2219448 (literal)
Alternative label
  • Fratesi, G; de Gironcoli, S (2006)
    Analysis of methane-to-methanol conversion on clean and defective Rh surfaces
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Fratesi, G; de Gironcoli, S (literal)
Pagina inizio
  • 044701 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 125 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • SISSA, Scuola Int Super Studi Avanzati, I-34014 Trieste, Italy; CNR, INFM, DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy (literal)
Titolo
  • Analysis of methane-to-methanol conversion on clean and defective Rh surfaces (literal)
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. (c) 2006 American Institute of Physics. (literal)
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