Monte Carlo simulations of adsorption-induced segregation

Christoffersen, Ebbe; Stoltze, Per; Nørskov, Jens K.

doi:10.1016/s0039-6028(02)01158-5

Cited by 83 publications

(66 citation statements)

References 97 publications

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“…Complementarily, computational studies from Nørskov et al [16][17][18][19] have predicted segregation phenomena in pairs of metal. Surface segregation was shown to depend on the crystal structure, particle size, surface orientation, and adsorbates from the gas phase.…”

Section: 14mentioning

confidence: 99%

Surface state during activation and reaction of high-performing multi-metallic alkyne hydrogenation catalysts

et al. 2011

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In partial hydrogenation of highly unsaturated compounds, high-performance heterogeneous catalysts usually consist of multi-metallic systems providing enhanced selectivity. These materials often undergo complex segregation phenomena and to understand their function, a surface-sensitive in situ methodology is crucial. Recently, we reported a novel family of ternary Cu-Ni-Fe catalysts for propyne hydrogenation with exceptional selectivity to propene. Herein, we detail our study on the surface composition and electronic state of two representative samples (Cu 2.75 Ni 0.25 Fe and Cu 3 Fe) using in situ X-ray photoelectron (XPS) and X-ray absorption (XAS) spectroscopies. Surface segregation phenomena during activation of the catalyst precursors (calcination and reduction) and hydrogenation reaction were evaluated. The multiple functions of nickel in the catalyst, which account for the extraordinary alkene selectivity, are unravelled.

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Section: 14mentioning

confidence: 99%

Surface state during activation and reaction of high-performing multi-metallic alkyne hydrogenation catalysts

et al. 2011

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“…We also emphasize that conclusions derived from ex situ physical characterizations techniques cannot be simply transferred to the electrochemical environment. For example, while the adsorbate-free surface of a Pt-Ru alloy has no Ru in the first layer, Christoffersen et al predicted a strong Ru surface enrichment upon CO adsorption [44,51]. To some extent, CO stripping voltammograms could also be used to probe the surface composition of the Pt-Ru/C nanoparticles.…”

Section: Physical and Chemical Characterization Of Pt-ru/c Nanoparticlesmentioning

confidence: 99%

Effect of the structure of Pt–Ru/C particles on COad monolayer vibrational properties and electrooxidation kinetics

Maillard

Bonnefont

Chatenet

et al. 2007

Electrochimica Acta

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“…Besides experiments, atomic simulation has proven to be a powerful method to provide insight into the surface chemistry of bimetallic nanoparticles [11][12][13][14][15]. In this work, we used t he Monte Carlo simulation method to investigate the surface segregation and the core-shell structures of Pt-Re nanoparticles.…”

Section: Introductionmentioning

confidence: 99%

Monte Carlo simulations of segregation in Pt-Re catalyst nanoparticles

Wang

Hove

Ross

et al. 2004

The Journal of Chemical Physics

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. We predict that due to the segregation process the equilibrium Pt-Re nanoparticles would achieve a core-shell structure, with a P t-enriched shell surrounding a Pt-deficient core. For fcc cubo-octahedral Pt 75 Re 25 nanoparticles, the shells consist of almost 100 at.% of Pt atoms. Even in the shells of hcp truncated hexagonal bipyramidal Pt 50 Re 50 nanoparticles, the concentrations of Pt atoms exceed 85 at. % (35 at.% higher than the overall concentration of Pt atoms in these nanoparticles).Most prominently, all Pt atoms will segregate to the surfaces in the hcp truncated hexagonal bipyramidal Pt 25 Re 75 nanoparticles containing less than 1 000 atoms. We also find that the Pt atoms segregate preferentially to the vertex sites, less to edge sites, and least to facet sites on the shell of Pt-Re

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Monte Carlo simulations of adsorption-induced segregation

Cited by 83 publications

References 97 publications

Surface state during activation and reaction of high-performing multi-metallic alkyne hydrogenation catalysts

Surface state during activation and reaction of high-performing multi-metallic alkyne hydrogenation catalysts

Effect of the structure of Pt–Ru/C particles on COad monolayer vibrational properties and electrooxidation kinetics

Monte Carlo simulations of segregation in Pt-Re catalyst nanoparticles

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