H2INTERACTION WITH BIMETALLIC DIMERS SUPPORTED ON THEMgO(100)SURFACE: A DFT CLUSTER MODEL STUDY

Piotr Matczak ()
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Piotr Matczak: Department of Theoretical and Structural Chemistry, University of Łódź, Pomorska 163/165, 90-236 Łódź, Poland

Surface Review and Letters (SRL), 2012, vol. 19, issue 04, 1-15

Abstract: The interaction between theH2molecule and thePdAg,PdAu,PtAgandPtAubimetallic dimers deposited on theMgO(100)surface is investigated using density functional theory (DFT). The bimetallic dimers, whose molecular axes are considered to be perpendicular to the support surface, are adsorbed on top of an oxygen atom. Within this adsorption mode, the dimers prefer the orientation in which theirPdorPtend is closer to the oxygen atom. TheAgandAuends of theMgO-supported dimers capture theH2molecule with small exoenergetic effects. The spontaneous dissociation ofH2on these ends does not occur. Thus, theMgOsupport decreases the ability of the dimers to adsorb and dissociate theH2molecule. From a catalytic viewpoint, it means that the activity of small bimetallic clusters toward the dissociative adsorption ofH2is reduced when they are arranged onMgO. On the other hand, the results of our calculations show that the presence of theMgOsupport strengthens the binding ofHatoms inside thePdAu,PtAgandPtAudimers.

Keywords: Hydrogen; bimetallic dimers; MgO; DFT (search for similar items in EconPapers)
Date: 2012
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DOI: 10.1142/S0218625X12500357

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