Hal will be stopped for maintenance from friday on june 10 at 4pm until monday june 13 at 9am. More information
Skip to Main content Skip to Navigation
Journal articles

Adsorption Properties of the o-Al13Co4(100) Surface toward Molecules Involved in the Semihydrogenation of Acetylene

Abstract : This paper presents the adsorption properties of the o-Al13Co4(100) surface toward molecules involved in the semihydrogenation of acetylene. The energetically favored adsorption sites of H, C2H2, C2H3, and C2H4 are determined thanks to ab initio density functional calculations. The surface model used for this study has been determined previously [Phys. Rev. B 2011, 84, 085411], using an approach combining both experimental observations and density functional theory calculations. We show that although the surface termination layer of o-Al13Co4(100) is a dense Al-rich layer, its adsorption properties are quite different from pure elemental Al surfaces, especially for atomic hydrogen adsorption (exothermic on o-Al13Co4(100) and endothermic on low index Al surfaces). The role of surface and subsurface cobalt atoms is investigated carefully. The electronic donor/acceptor character of subsurface cobalt atoms is shown to influence the adsorption properties. In particular, the subsurface cobalt atoms have a rather stabilizing effect on adsorption while the role of surface cobalt atoms located slightly below the mean position of the termination plane is moderately destabilizing. These atomic interactions ensure the isolation of a well-defined active site on the surface.
Complete list of metadata

https://hal.inria.fr/hal-01075982
Contributor : Emilie Gaudry Connect in order to contact the contributor
Submitted on : Monday, October 20, 2014 - 5:37:40 PM
Last modification on : Monday, December 13, 2021 - 1:52:02 PM

Identifiers

Collections

Citation

D. Kandaskalov, V. Fournée, J. Ledieu, É. Gaudry. Adsorption Properties of the o-Al13Co4(100) Surface toward Molecules Involved in the Semihydrogenation of Acetylene. Journal of Physical Chemistry C, American Chemical Society, 2014, 118 (40), pp.23032-23041. ⟨10.1021/jp504906r⟩. ⟨hal-01075982⟩

Share

Metrics

Record views

69