A simulation study of the chemisorption dynamics of molecular hydrogen on the Ni(111) surface (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• A simulation study of the chemisorption dynamics of molecular hydrogen on the Ni(111) surface (Articolo in rivista) (literal)

Anno

• 1996-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1016/0039-6028(95)01121-8 (literal)

Alternative label

• Forni A, Tantardini GF (1996)
  A simulation study of the chemisorption dynamics of molecular hydrogen on the Ni(111) surface
  in Surface science; ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, AMSTERDAM (Paesi Bassi)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Forni A, Tantardini GF (literal)

Pagina inizio

• 142 (literal)

Pagina fine

• 147 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni

• Impact Factor 1996: 2.783; SJR 1999: Physical and Theoretical Chemistry, Q1 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://www.sciencedirect.com.pros.lib.unimi.it/science/article/pii/0039602895011218 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 352 (literal)

Rivista

• Surface science (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 6 (literal)

Note

• ISI Web of Science (WOS) (literal)
• Scopus (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• UNIV MILAN, DIPARTIMENTO CHIM FIS & ELETTROCHIM, I-20133 MILAN, ITALY (literal)

Titolo

• A simulation study of the chemisorption dynamics of molecular hydrogen on the Ni(111) surface (literal)

Abstract

• The dissociative chemisorption of an H-2 beam on the Ni(111) surface was simulated by running quasi classical trajectories, using for the molecule-surface interaction a LEPS potential built from ab initio results available for the H atom interacting with Ni clusters. The adsorption of H-2 is an activated process, with barrier of 200 meV in the entrance channel, followed by a non-dissociative chemisorption well in the exit channel which is separated by a narrow saddle point region from the well of adsorbed H atoms. In the rigid surface approximation, the dependence of the dissociative chemisorption probability, P-a, on the H-2 collision energy, E(col), is described by an S-shaped curve. When the nickel atoms of the impact region of H-2 at the surface are allowed to move (generalized Langevin equations in the ghost atoms formulation were used), P-a increases with E(col) along a smooth curve comparable to that observed in molecular beam experiments. The results of a study of the influence on P-a of the H-2 internal and translational energies, of the surface temperature, of the beam incident angle and of the surface corrugation are presented and discussed. (literal)

Editore

• ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS (Editore)

Prodotto di

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica di sistemi assemblati mediante interazioni intermolecolari specifiche (PM.P07.002.002) (Modulo)

Autore CNR

• ALESSANDRA FORNI (Unità di personale interno)

Insieme di parole chiave

• Keywords of "A simulation study of the chemisorption dynamics of molecular hydrogen on the Ni(111) surface" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica di sistemi assemblati mediante interazioni intermolecolari specifiche (PM.P07.002.002) (Modulo)

Autore CNR di

• ALESSANDRA FORNI (Unità di personale interno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Surface science (Rivista)

Editore di

• ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS (Editore)

Insieme di parole chiave di

• Keywords of "A simulation study of the chemisorption dynamics of molecular hydrogen on the Ni(111) surface" (Insieme di parole chiave)