Relativistic Density Functional Study on the Dehydrogenation Reactivity of PtMCH2+ (M=Cu, Ag, Au, Pt) toward NH3

Xia Fei; Jian Chen; Zexing Cao

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Relativistic Density Functional Study on the Dehydrogenation Reactivity of PtMCH2+ (M=Cu, Ag, Au, Pt) toward NH3

Xia Fei,Jian Chen,Zexing Cao * #

xiamen University

*Correspondence author

#Submitted by

Subject:

Funding: Specialized Research Fund for the Doctoral Program of Higher Education（No.20030384002）

Opened online:22 December 2005

Accepted by: none

Citation: Xia Fei,Jian Chen,Zexing Cao.Relativistic Density Functional Study on the Dehydrogenation Reactivity of PtMCH2+ (M=Cu, Ag, Au, Pt) toward NH3[OL]. [22 December 2005] http://en.paper.edu.cn/en_releasepaper/content/4559

The reactivity of bimetallic species PtMCH2+(M=Pt, Cu, Ag, Au) toward NH3 has been explored by the relativistic density functional approach. Calculated results reveal that the hydrogenation reactivity of PtMCH2+(M=Cu, Ag, Au, Pt) strongly depends on their lower-energy reactive precursors. The coexistence of the closed- and unclosed-triangular structures as precursors to distinct dehydrogenation channels for PtMCH2+(M=Cu, Ag, Au) make them exhibit similar reactivity. Predicted free energies of the reaction DG° reasonably agree with the experimental ratio of the product.

Keywords:DFT Calculation ; PtMCH2+; Dehydrogenation reactivity

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