Density functional theory analysis for orbital interaction between hypophosphite ions and metal surfaces

研究成果: Article査読

13 被引用数 (Scopus)

抄録

In order to elucidate the reactivity difference of hypophosphite ions used as reducing agents for electroless deposition on different metal surfaces, such as Pd and Cu, electronic structures of the activation states of hypophosphite ion oxidation on these surfaces were intensively analyzed by using Density Functional Theory (DFT). In the calculation, we focused on the dehydrogenation reaction which should be a rate-determining step in the elementary reaction steps. From the calculation results, a particular orbital interaction between the hypophosphite ion and the metal surface was observed. On Pd (111), the s-orbital of H in the hypophosphite ion interacts singly with the d- or p-orbital of Pd (111). This interaction induces an anti-bonding interaction between H and P in the hypophosphite ion, which is responsible for P-H cleavage. On the other hand, on Cu (111), the s-orbital of H and the s-orbital of P in a hypophosphite ion interact simultaneously with the p-orbital of Cu (111). This interaction barely induces an anti-bonding interaction between H and P in the hypophosphite ion. Such a difference in orbital interaction structures should be related to P-H cleavage activity and the reactivity difference of hypophosphite ion on each metal surface.

本文言語English
ページ(範囲)D626-D633
ジャーナルJournal of the Electrochemical Society
158
10
DOI
出版ステータスPublished - 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Materials Chemistry

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