Dynamical catalytic responses in the reaction of trans-1,2-dichloroethene on Pd(110)

Bloxham, L.H.; Haq, S.; Mitchell, Charlotte; Raval, Rasmita

doi:10.1016/s0039-6028(01)01179-7

Cited by 22 publications

(23 citation statements)

References 48 publications

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“…By reflection−absorption infrared spectroscopy (RAIRS) trans -dichloroethene has been noticed to prefer to adsorb without C−Cl activation and to keep its molecular plane parallel to the Pd(110) surface at 80−130 K . The T Pd ⊥ configuration geometry is consistent with the previous experimental observation.…”

Section: Resultssupporting

confidence: 86%

“…Metals such as Pt, Pd, and Cu have been suggested to be excellent catalysts for the dechlorination reaction in terms of activity, selectivity, and stability. − …”

Section: Introductionmentioning

confidence: 99%

“…Pd-based catalysts have also been suggested, in combination with H 2 , to be effective for the destruction of halogenated compounds; ,, however, the production of HCl during the process strongly inhibits the reaction. If Pd is associated with other metals, for instance, PdRh and PdSn, this inhibiting effect decreases.…”

Section: Introductionmentioning

confidence: 99%

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Chemisorption of Trichloroethene on the PdCu Alloy (110) Surface: A Periodical Density Functional Study

2002

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In the present work different adsorption modes of trichloroethene on the PdCu alloy have been investigated systematically. With application of ab initio periodic density functional theory, some insights about these adsorption modes have been revealed. The two different (110) terminations of the Cu3Pd alloy have been employed as models for the surface region of the Cu50Pd50 alloy because of Cu segregation. They are based on the regular phase of the face-centered cubic (fcc) structure. The first model shows a mixed (Pd/Cu )1) top layer, whereas the other one is Cu-terminated. The analysis of the position of the center of the d-band projected on the Pd and Cu atoms of both surfaces indicated that the Pd atom in the alloy has similar reactivity to the pure metal surface, whereas the opposite trend has been found for the Cu atoms. This has also been confirmed by the adsorption energy, calculated for the distinct modes. Trichlorethene prefers to interact with the Pd atoms on the mixed PdCu surface. Both di-σ and π modes are the most stable configurations among all studied. On the other hand, the adsorption via the chlorine atoms is the preferred on the Cu-terminated surface. The interaction of the CdC bond of trichloroethene on the Pd atoms is similar to the one of the ethene molecule. The main difference between the adsorption of these two molecules is due to the extra chlorine interactions with the Cu atoms. This allows one to suggest that the di-σ configurations are the precursors of the dissociation reaction on the mixed surface.

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Section: Resultssupporting

confidence: 86%

“…Metals such as Pt, Pd, and Cu have been suggested to be excellent catalysts for the dechlorination reaction in terms of activity, selectivity, and stability. − …”

Section: Introductionmentioning

confidence: 99%

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Chemisorption of Trichloroethene on the PdCu Alloy (110) Surface: A Periodical Density Functional Study

2002

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“…This scenario is observed for instance with the diffusion and segregation behavior of a O/Cl coadsorbate on a Pd(100) surface 9 or the dynamic catalytic response of a Cl-precovered Pd(110) surface, thereby modifying the selectivity in dichloroethylene oxidation to CO or CO 2 . 10 Compound formation between the catalyst and the poisoning species has been largely ignored.…”

Section: Introductionmentioning

confidence: 99%

Dynamic response of chlorine atoms on a RuO2(110) model catalyst surface

Hofmann

Zweidinger

Seitsonen

et al. 2010

Phys. Chem. Chem. Phys.

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The dynamic behavior of surface accommodated chlorine atoms on RuO(2)(110) was studied by a variety of experimental methods including high resolution core level shift, thermal desorption-, and in situ infrared spectroscopy as well as in situ surface X-ray diffraction in combination with state-of-the-art density functional theory calculations. On the chlorinated RuO(2)(110) surface the undercoordinated oxygen atoms have been selectively replaced by chlorine. These strongly bound surface chlorine atoms shift from bridging to on-top sites when the sample is annealed in oxygen, while the reverse shift of Cl from on-top into bridge positions is observed during CO exposure; the vacant bridge position is then occupied by either chlorine or CO. For the CO oxidation reaction over chlorinated RuO(2)(110), the reactant induced site switching of chlorine causes a site-blocking of the catalytically active one-fold coordinatively unsaturated (1f-cus) Ru sites. This site blocking reduces the number of active sites and, even more important, on-top Cl blocks the free migration of the adsorbed reactants along the one-dimensional 1f-cus Ru rows, thus leading to a loss of catalytic activity.

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“…15 where E 1 is the energy of the peak, E o is the incident beam energy, A is M 2 /M 1 (where M 2 is the mass of the surface atom and M 1 is the mass of an impinging He atom), and θ is the scattering angle. (It is noteworthy that we are able to resolve peaks due to 35 Cl and 37 Cl using MEIS.) The intensities of the Cu and Pd peaks are measured by background subtraction and subsequent integration.…”

Section: Introductionmentioning

confidence: 98%

Quantitative Analysis of Adsorbate Induced Segregation at Bimetallic Surfaces: Improving the Accuracy of Medium Energy Ion Scattering Results

et al. 2001

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Bimetallic systems respond dynamically to the nature of the gas phase in contact with the surface. The development of a surface analytical tool which probes the layer by layer composition of a bimetallic surface covered by an adsorbate would be of great benefit in understanding complex catalytic and corrosion processes. This paper examines critically the possibility of using medium energy ion scattering to obtain such information. The unique shadowing and blocking capabilities of this technique make it possible, in principle, to selectively illuminate integer numbers of surface layers. As the physics of the incident ion-surface atom collision is well established, it should then be possible to effectively count the number of each atom type present in the first layer, the top two layers, the top three layers, etc., of the bimetallic surface, thereby giving quantitative compositional information. Using a combination of experiment and simulation, we investigate how the number of layers illuminated depends on the extent of the surface layer relaxation, the adsorbate and the surface Debye temperature. We calculate the layer compositions of the top three layers in the Cu 50 Pd 50 (110)/C 2 H 4-x Cl x system. We show that hydrocarbon adsorption produces a measurable Pd enrichment in the surface layer, while Cu enrichment is produced by the presence of Cl(ads) and C(ads).

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Dynamical catalytic responses in the reaction of trans-1,2-dichloroethene on Pd(110)

Cited by 22 publications

References 48 publications

Chemisorption of Trichloroethene on the PdCu Alloy (110) Surface: A Periodical Density Functional Study

Chemisorption of Trichloroethene on the PdCu Alloy (110) Surface: A Periodical Density Functional Study

Dynamic response of chlorine atoms on a RuO2(110) model catalyst surface

Quantitative Analysis of Adsorbate Induced Segregation at Bimetallic Surfaces: Improving the Accuracy of Medium Energy Ion Scattering Results

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