Density functional theory investigation on the dissociation and adsorption processes of N2 on Pd(111) and Pd3Ag(111) surfaces

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  • Cahyanto Wahyu Tri
    Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Japan Department of Physics, Faculty of Science and Engineering, UNSOED, Indonesia
  • Escaño Mary Clare
    Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Japan
  • Kasai Hideaki
    Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Japan
  • Arevalo Ryan Lacdao
    Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Japan 3Department of Physical Sciences, Philippine Normal University, Philippines

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  • Pt(111)-Alloy Surfaces for Non-Activated OOH Dissociation

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We present a density functional theory calculation for the adsorption and dissociation of OOH on Pt(111) and Pt(111)-alloy surfaces. We confirmed the theoretical understanding of an activated OOH dissociation on Pt(111) surface and on small Pt clusters. Interestingly, in this work, we found an existence of a “barrierless” OOH dissociation on several Pt-binary and ternary alloy surfaces with Ru and Mo as alloying components: PtRu and PtRuMo. Here, we demonstrate how such reaction proceeds and discuss the role of Ru—O and Mo—O in the spontaneous OOH dissociation in these systems. The reaction energetics of OOH specie is one of the most sought fundamental surface science studies due to its importance in many catalytic and surface reactions such as hydrogen fuel cell. [DOI: 10.1380/ejssnt.2011.352]

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