Pd-Ni nanoparticles: segregation and reactivity for the 1,3-butadiene hydrogenation reaction

被引：9

作者：

Khanra, BC ^{[1
]}

Menon, M ^{[1
]}

机构：

[1] Saha Inst Nucl Phys, Condensed Matter Phys Grp, Calcutta 700064, W Bengal, India

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 305卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)00346-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A Monte-Carlo (MC) simulation has been employed to study the coordination of surface atoms in hydrogen-covered 2406-atom Pd1Ni99 and Pd5Ni95 nanoparticles. For both systems, Ni is found to segregate to the surface, It has been found that, for a full monolayer coverage of hydrogen, the average number of surface Pd neighbour atoms per surface Ni atom, (n(Ni-Pd)), for Pd5Ni95 alloy surface is 6 times larger than the corresponding number (n(Ni-Pd)) for the Pd5Ni99 alloy. The surface coordination in the alloys has been shown to explain qualitatively the experimentally observed increase in activity of Pd5Ni95 alloy over Pd1Ni99 alloy for the 1,3-butadiene hydrogenation reaction. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：89 / 93

页数：5

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