Theoretical analysis of adsorption structure of hydrated hypophosphite Ion on Pd (111) surface

研究成果: Article査読

5 被引用数 (Scopus)

抄録

The influence of water molecules on the reaction behavior of hypophosphite ion, which acts as a reducing agent for electroless deposition, on metal surfaces was elucidated by calculating the adsorption structure of hydrated hypophosphite ion on a Pd surface using Monte-Carlo simulation and density functional theory calculations. Through geometrical optimization, the most favorable structure of the hydrated hypophosphite ion was obtained, in which six water molecules interact with the oxygen of hypophosphite ion and no water interacts with the hydrogen of hypophosphite ion. Further calculations indicated that the hydrated hypophosphite ion adsorbed on the Pd surface via hvdroaen.

本文言語English
ページ(範囲)222-225
ページ数4
ジャーナルElectrochemistry
80
4
DOI
出版ステータスPublished - 2012 4

ASJC Scopus subject areas

  • Electrochemistry

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