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

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  • PIOTR MATCZAK

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

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.

Suggested Citation

  • Piotr Matczak, 2012. "H2INTERACTION WITH BIMETALLIC DIMERS SUPPORTED ON THEMgO(100)SURFACE: A DFT CLUSTER MODEL STUDY," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 19(04), pages 1-15.
    • Handle: RePEc:wsi:srlxxx:v:19:y:2012:i:04:n:s0218625x12500357
    DOI: 10.1142/S0218625X12500357
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    Keywords

    Hydrogen; bimetallic dimers; MgO; DFT;
    All these keywords.

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