Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals

Kitchin, John R.; Nørskov, Jens K.; Barteau, Mark A.; Chen, J. G.

doi:10.1063/1.1737365

articleThe Journal of Chemical PhysicsMay 10, 2004GREEN OA

Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals

JRJohn R. Kitchin JKJens K. Nørskov MAMark A. Barteau JGJ. G. Chen

University of Delaware · Technical University of Denmark

PubMed

Indexed incrossrefpubmed

Abstract

The modification of the electronic and chemical properties of Pt(111) surfaces by subsurface 3d transition metals was studied using density-functional theory. In each case investigated, the Pt surface d-band was broadened and lowered in energy by interactions with the subsurface 3d metals, resulting in weaker dissociative adsorption energies of hydrogen and oxygen on these surfaces. The magnitude of the decrease in adsorption energy was largest for the early 3d transition metals and smallest for the late 3d transition metals. In some cases, dissociative adsorption was calculated to be endothermic. The surfaces investigated in this study had no lateral strain in them, demonstrating that strain is not a…

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Keywords

Adsorption
Transition metal
Bimetallic strip
Endothermic process
Materials science
Chemical physics
Hydrogen
Density functional theory

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