http://www.cnr.it/ontology/cnr/individuo/prodotto/ID241528

A MONTE-CARLO QUASI-CLASSICAL TRAJECTORIES STUDY OF THE CHEMISORPTION OF HYDROGEN ON THE W(001) SURFACE (Articolo in rivista)

Type

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

Label

A MONTE-CARLO QUASI-CLASSICAL TRAJECTORIES STUDY OF THE CHEMISORPTION OF HYDROGEN ON THE W(001) SURFACE (Articolo in rivista) (literal)

Anno

1992-01-01T00:00:00+01:00 (literal)

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

10.1016/0039-6028(92)90110-R (literal)

Alternative label

FORNI, A; DESJONQUERES, MC; SPANJAARD, D; TANTARDINI, GF (1992)
A MONTE-CARLO QUASI-CLASSICAL TRAJECTORIES STUDY OF THE CHEMISORPTION OF HYDROGEN ON THE W(001) 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; DESJONQUERES, MC; SPANJAARD, D; TANTARDINI, GF (literal)

Pagina inizio

161 (literal)

Pagina fine

172 (literal)

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

Impact Factor 1992: 2.668; 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/003960289290110R (literal)

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

274 (literal)

Rivista

Surface science (Rivista)

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

12 (literal)

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

1 (literal)

Note

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

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

DIPARTIMENTO CHIM FIS & ELETTROCHIM,VIA GOLGI 19,I-20133 MILAN,ITALY CNRS,SRSIM,DRECAM,DSM,F-91191 GIF SUR YVETTE,FRANCE UNIV PARIS 11,PHYS SOLIDES LAB,F-91405 ORSAY,FRANCE (literal)

Titolo

A MONTE-CARLO QUASI-CLASSICAL TRAJECTORIES STUDY OF THE CHEMISORPTION OF HYDROGEN ON THE W(001) SURFACE (literal)

Abstract

The dynamical aspects of the adsorption of H2 on the W(001) surface have been studied by performing Monte Carlo quasi-classical trajectories calculations, and using an analytic tight-binding model potential. We have found that the dissociative adsorption probability Pa undergoes a rapid decrease from 60% to 54% when increasing the collision kinetic energy Ecol from 100 to 150 meV, and after having reached the value of 50% at Ecol = 500 meV, it increases slowly to 56% for Ecol = 1 eV. This behaviour is in qualitative agreement with the results of nozzle beam experiments, which have been interpreted on the basis of parallel adsorption through a precursor path and a direct activated path. When simulating thermal beams, we have seen that Pa decreases slowly for increasing values of the beam temperature, as observed experimentally. From our calculations it emerges that: (i) when H2 is in the ground vibrational level, the translational energy is more important for adsorption than the internal one, but the reverse holds for the first-excited vibrational level; (ii) Pa is practically independent of the angle of incidence of the beam, that is, it follows the total kinetic energy scaling; (iii) a significant influence of the corrugation of the W(001) surface on Pa is evidenced; (iv) the scattering is dominated by large interconversions of the translational and internal energy components; and (v) the angular distributions of the backscattered H2 molecules are not specular to the incidence angles of the beam. (literal)

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