Surface characterization and reactivity of Pd8Ni92 (111) and (110) alloys

Michel, A.; Lianos, L.; Rousset, Jean; Delichère, P.; Prakash, Natarajan; Massardier, J.; Jugnet, Y.; Bertolini, J.C.

doi:10.1016/s0039-6028(98)00614-1

Cited by 66 publications

(39 citation statements)

References 15 publications

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“…Similar analyses were performed for determination of the phase structure of bulk Ni-Pd alloys. From this analytical study we can provide a consistent explanation for the previous experimental findings [4,8] in terms of surface energy arguments, strain effects, and equally important in this case, bulk alloy behavior.…”

Section: Introductionsupporting

confidence: 86%

“…Studies of single crystal surfaces are consistent with the polycrystalline data in that they also show significant surface enrichment in Pd [4,8]. These single crystal studies also revealed additional structural detail, including oscillatory composition profiles in the near-surface region.…”

Section: Introductionsupporting

confidence: 64%

“…Consequently, observation of an oscillatory segregation profile in the dynamical LEED study of (100) Ni-5OPd by Derry et al [8] is quite unusual [15] and until now has not been fully explained. Furthermore, recent analysis has shown that in addition to the results of Derry et al [8] where the (100) surface , layer is rich in Pd and the second layer is essentially pure Ni, results by Michel et al [4] on (1 10) surfaces strongly indicate that the first two layers are highly enriched in Pd. No single explanation has yet been presented to explain whether this difference in behavior as a function of surface orientation is consistent and to what extent the known surface behavior is compatible with the behavior of bulk Ni-Pd alloys.…”

Section: Introductionmentioning

confidence: 85%

“…4 and 8. Further details on the corresponding driving mechanisms for these observations can also be obtained within the framework of a simple modeling approach.…”

Section: The Bfs Methodsmentioning

confidence: 99%

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Analysis of surface and bulk behavior in Ni–Pd alloys

Bozzolo

Noebe

2003

Acta Materialia

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-The most salient features of the surface structure and bulk behavior of Ni-Pd alloys have been studied using the BFS method for alloys. Large-scale atomistic simulations were performed to investigate surface segregation profiles as a function of temperature, crystal face, and composition. Pd enrichment of the first layer was observed in (111) and (100) surfaces, and enrichment of the top two layers occurred for (1 10) surfaces. In all cases, the segregation profile shows alternate planes enriched and depleted in Pd. In addition, the phase structure of bulk Ni-Pd alloys as a function of temperature and composition was studied. A weak ordering tendency was observed at low temperatures, which helps explain the compositional oscillations in the segregation profiles. Finally, based on atom-by-atom static energy calculations, a comprehensive explanation for the observed surface and bulk features will be presented in terms of competing chemical and strain energy effects.

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Section: Introductionsupporting

confidence: 86%

Section: Introductionsupporting

confidence: 64%

Section: Introductionmentioning

confidence: 85%

“…4 and 8. Further details on the corresponding driving mechanisms for these observations can also be obtained within the framework of a simple modeling approach.…”

Section: The Bfs Methodsmentioning

confidence: 99%

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Analysis of surface and bulk behavior in Ni–Pd alloys

Bozzolo

Noebe

2003

Acta Materialia

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“…For 1,3-butadiene hydrogenation on a Pd surface, (110) open planes showed a higher activity than an arrangement composed of (111) closed planes (Michel et al, 1998;Hermann et al, 1997).…”

Section: Introductionmentioning

confidence: 95%

1,3-Butadiene hydrogenation on pd-supported systems: geometric effects

Souza¹,

Pereira²,

Antunes³

et al. 2002

Braz. J. Chem. Eng.

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-A strong metal support interaction (SMSI) effect was observed on Pd/Nb 2 O 5 and Pd/TiO 2 catalysts, and it produces small, exposed Pd ensembles. A decrease in the trans/cis 2-butene ratio was observed after reduction at 773 K. Selectivity changes were ascribed to the decoration model. Theoretical models were developed based on semi-empirical molecular-orbital calculations for 1,3-butadiene and Pd n clusters. Experimental results are in agreement with our theoretical model, which proposes a greater stabilization of the cisoid intermediate on small Pd ensembles.

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