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

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Abstract

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.

Original languageEnglish
Pages (from-to)222-225
Number of pages4
JournalElectrochemistry
Volume80
Issue number4
DOIs
Publication statusPublished - 2012 Apr 1

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Keywords

  • Density functional theory
  • Electroless deposition process
  • Hypophosphite ion

ASJC Scopus subject areas

  • Electrochemistry

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