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Issue 17, 2001
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Simulation of the surface reaction of D2 on a sulfur covered Pd(100) surface

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Abstract

Measurements of the rotational alignment of D2 (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 A0(2) = + 0.07, those from c(2 × 2) S/Pd(100) an alignment of A0(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 mJ 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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Publication details

The article was received on 12 Apr 2001, accepted on 12 Jun 2001 and first published on 18 Jul 2001


Article type: Paper
DOI: 10.1039/B103343N
Citation: Phys. Chem. Chem. Phys., 2001,3, 3645-3650
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    Simulation of the surface reaction of D2 on a sulfur covered Pd(100) surface

    M. Rutkowski and H. Zacharias, Phys. Chem. Chem. Phys., 2001, 3, 3645
    DOI: 10.1039/B103343N

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