The local geometry of chalcogen atoms on Pd(100): the low coverage phases of O and S

Kolthoff, D.; Jürgens, D.; Schwennicke, C.; Pfnür, H.

doi:10.1016/0039-6028(96)00703-0

Cited by 38 publications

(29 citation statements)

References 39 publications

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“…The FP-LAPW basis set parameters are as follows: R With this basis set very good agreement is obtained with the results of the structure determination for the p(2 × 2) phase on Pd(100) reported by a previous LEED study 15 , and we find the relative energetic stabilities of the various tested overlayer models converged to within ±50 meV per O atom.…”

Section: Experimental and Computational Detailssupporting

confidence: 64%

The Pd()–R27°-O surface oxide revisited

et al. 2003

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The Pd (100) Combining high-resolution core-level spectroscopy (HRCLS), scanning tunneling microscopy (STM) and density-functional theory (DFT) calculations we reanalyze the Pd (100)o -O surface oxide phase. We find that the prevalent structural model, a rumpled PdO(001) film suggested by previous low energy electron diffraction (LEED) work (M. Saidy et al., Surf. Sci. 494, L799 (2001)), is incompatible with all three employed methods. Instead, we suggest the two-dimensional film to consist of a strained PdO(101) layer on top of Pd(100). LEED intensity calculations show that this model is compatible with the experimental data of Saidy et al.

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Section: Experimental and Computational Detailssupporting

confidence: 64%

The Pd()–R27°-O surface oxide revisited

et al. 2003

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“…For calibration of the spectra, O 2 was dosed by the molecular beam at 300 K, leading to a p(2 × 2) overlayer of atomic oxygen with a coverage of 0.25 ML. 24 All spectra are referenced to the Fermi level. Before fitting the XPS data a straight line and additionally a Shirley background 32 was subtracted from the raw data.…”

Section: Methodsmentioning

confidence: 99%

“…The oxygen-covered Pd(100) surface has been modelled by a four-layer slab c(2 × 2) supercell adding one or two oxygen atoms adsorbed on a hollow (h) site, corresponding to 0.125 and 0.25 ML coverage, as found in the experiments. 24 More details of the model, the slab representing the surface, as well as of the isolated SO x (x = 1-4) species, and the S and O atoms can be found elsewhere. 8,36 To allow for a comparison with previous studies 8,25,[36][37][38][39] calculations have been carried out using the Perdew-Wang 40 (PW91) exchange-correlation functional.…”

Section: Methodsmentioning

confidence: 99%

“…[22][23][24][25] Low indexed surfaces are shown to be the major interface of metal nanoparticles in heterogeneous catalysts. Such surfaces are thus expected to be a major part of a three way catalyst for exhaust gas cleaning in automobiles.…”

Section: Introductionmentioning

confidence: 99%

“…Past studies have shown that atomic sulfur adsorbs on four-fold hollow sites of the Pd(100) surface. 23,24 These sulfur atoms lower the surface activity by blocking the available adsorption/reaction sites on the surface due to sterical hindrance. 19,26,27 Such blocking has been found to affect both hydrogen and oxygen adatoms 27 which are used to regenerate the catalyst through either a reductive mechanism (formation and desorption of H 2 S) 12 or an oxidative mechanism (formation and desorption of SO 2 or SO 3 ).…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Kinetics of the sulfur oxidation on palladium: A combined in situ x-ray photoelectron spectroscopy and density-functional study

Gotterbarm

Luckas

Höfert

et al. 2012

The Journal of Chemical Physics

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We studied the reaction kinetics of sulfur oxidation on the Pd(100) surface by in situ high resolution x-ray photoelectron spectroscopy and ab initio density functional calculations. Isothermal oxidation experiments were performed between 400 and 500 K for small amounts (∼0.02 ML) of preadsorbed sulfur, with oxygen in large excess. The main stable reaction intermediate found on the surface is SO 4 , with SO 2 and SO 3 being only present in minor amounts. Density-functional calculations depict a reaction energy profile, which explains the sequential formation of SO 2 , SO 3 , and eventually SO 4 , also highlighting that the in-plane formation of SO from S and O adatoms is the rate limiting step. From the experiments we determined the activation energy of the rate limiting step to be 85 ± 6 kJ mol −1 by Arrhenius analysis, matching the calculated endothermicity of the SO formation.

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Selective Production of Reactive and Nonreactive Oxygen Atoms on Pd(001) by Rotationally Aligned Oxygen Molecules

Vattuone¹,

Gerbi²,

Cappelletti³

et al. 2009

Angewandte Chemie

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Wer bindet wo und warum? Die Belegung verschiedener Positionen durch Sauerstoffatome, die bei der Dissoziation von O2 an Pd(100) entstehen, wird durch die ursprüngliche Orientierung der gespaltenen Moleküle vorgegeben. Die Atomlagen zeigen unterschiedliche chemische Reaktivitäten bei der Bildung von CO2 aus CO (siehe Bild). Dieser Prozess wurde in Experimenten mit Überschallmolekülstrahlen (SMBs) und Synchrotronstrahlung (SR) untersucht.magnified image

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The local geometry of chalcogen atoms on Pd(100): the low coverage phases of O and S

Cited by 38 publications

References 39 publications

The Pd()–R27°-O surface oxide revisited

The Pd()–R27°-O surface oxide revisited

Kinetics of the sulfur oxidation on palladium: A combined in situ x-ray photoelectron spectroscopy and density-functional study

Selective Production of Reactive and Nonreactive Oxygen Atoms on Pd(001) by Rotationally Aligned Oxygen Molecules

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