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

Masahiro Kunimoto; Kenji Seki; Hiromi Nakai; Takayuki Homma

doi:10.5796/electrochemistry.80.222

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

Masahiro Kunimoto, Kenji Seki, Hiromi Nakai, Takayuki Homma

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

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 language	English
Pages (from-to)	222-225
Number of pages	4
Journal	Electrochemistry
Volume	80
Issue number	4
DOIs	https://doi.org/10.5796/electrochemistry.80.222
Publication status	Published - 2012 Apr

Keywords

Density functional theory
Electroless deposition process
Hypophosphite ion

ASJC Scopus subject areas

Electrochemistry

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10.5796/electrochemistry.80.222

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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.",

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author = "Masahiro Kunimoto and Kenji Seki and Hiromi Nakai and Takayuki Homma",

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AU - Kunimoto, Masahiro

AU - Seki, Kenji

AU - Nakai, Hiromi

AU - Homma, Takayuki

PY - 2012/4

Y1 - 2012/4

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Electroless deposition process

KW - Hypophosphite ion

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JO - Electrochemistry

JF - Electrochemistry

SN - 1344-3542

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

Abstract

Keywords

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