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Titolo:
Simulation of the surface reaction of D-2 on a sulfur covered Pd(100) surface
Autore:
Rutkowski, M; Zacharias, H;
Indirizzi:
Univ Munster, Inst Phys, D-48149 Munster, Germany Univ Munster Munster Germany D-48149 Inst Phys, D-48149 Munster, Germany
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 17, volume: 3, anno: 2001,
pagine: 3645 - 3650
SICI:
1463-9076(2001)3:17<3645:SOTSRO>2.0.ZU;2-Y
Fonte:
ISI
Lingua:
ENG
Soggetto:
6-DIMENSIONAL QUANTUM DYNAMICS; POTENTIAL-ENERGY SURFACE; DISSOCIATIVE ADSORPTION; ROTATIONAL ALIGNMENT; METAL-SURFACES; HYDROGEN; H-2; DESORPTION; PD(111);
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
30
Recensione:
Indirizzi per estratti:
Indirizzo: Rutkowski, M Univ Munster, Inst Phys, Wilhelm Klemm Str 10, D-48149 Munster, Germany Univ Munster Wilhelm Klemm Str 10 Munster Germany D-48149 ny
Citazione:
M. Rutkowski e H. Zacharias, "Simulation of the surface reaction of D-2 on a sulfur covered Pd(100) surface", PHYS CHEM P, 3(17), 2001, pp. 3645-3650

Abstract

Measurements of the rotational alignment of D-2 (J" = 8) desorbing from Pd(100) show a significant dependence on the sulfur coverage. Molecules desorbing from clean palladium show a low rotational alignment of A(0)((2)) = +0.07, those from c(2 x 2) S/Pd(100) an alignment of A(0)((2)) = + 0.60. At all coverages a helicopter type of motion prevails. We have developed different models to describe the dependence of the rotational alignment on the sulfur coverage. Using Monte Carlo simulations the relative abundances of different reaction sites are calculated. These abundances and the m(J) population distributions for clean and sulfur influenced sites are used to model the behaviour for the rotational alignment at different S coverage. It is shown that at low coverages the reactions occur dominantly at bridge sites while at high S coverage hollow sites become important.

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Documento generato il 26/09/20 alle ore 11:09:48