Density functional theory study on the oxidation mechanisms of aldehydes as reductants for electroless Cu deposition process

T. Shimada, K. Sakata, Takayuki Homma, Hiromi Nakai, Tetsuya Osaka

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19 Citations (Scopus)

Abstract

The oxidation mechanism of aldehydes, which are commonly used as reductants for an electroless deposition process, was studied by using Density Functional Theory (DFT) calculations. The reaction pathway of the three aldehydes, i.e., formaldehyde, acetaldehyde and glyoxylic acid, with different functional groups, were examined by calculating energy profiles of all intermediate species. It was indicated that the pathway in an isolated system proceeds via dianion-free intermediate species. Taking the solvation effect into consideration, it was indicated that the oxidation reactions of the three aldehydes preferably proceed at the solid/liquid interface. In combination with a Cu metal cluster as a model of metal surface, it was also indicated that the oxidation reactions proceed preferentially at the Cu surface. It was expected that the adsorption/desorption energy at the Cu surface of glyoxylic acid, which has an electron-accepting carboxyl group, was smaller and substituent effect lead to its high reducibility.

Original languageEnglish
Pages (from-to)906-915
Number of pages10
JournalElectrochimica Acta
Volume51
Issue number5
DOIs
Publication statusPublished - 2005 Nov 10

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Reducing Agents
Aldehydes
Density functional theory
Oxidation
Metals
Acetaldehyde
Acids
Electroless plating
Solvation
Formaldehyde
Functional groups
Desorption
Adsorption
Electrons
Liquids
glyoxylic acid

Keywords

  • Cu deposition
  • Density Functional Theory (DFT)
  • Electroless deposition process
  • Formaldehyde
  • Glyoxylic acid

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Analytical Chemistry
  • Electrochemistry

Cite this

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title = "Density functional theory study on the oxidation mechanisms of aldehydes as reductants for electroless Cu deposition process",
abstract = "The oxidation mechanism of aldehydes, which are commonly used as reductants for an electroless deposition process, was studied by using Density Functional Theory (DFT) calculations. The reaction pathway of the three aldehydes, i.e., formaldehyde, acetaldehyde and glyoxylic acid, with different functional groups, were examined by calculating energy profiles of all intermediate species. It was indicated that the pathway in an isolated system proceeds via dianion-free intermediate species. Taking the solvation effect into consideration, it was indicated that the oxidation reactions of the three aldehydes preferably proceed at the solid/liquid interface. In combination with a Cu metal cluster as a model of metal surface, it was also indicated that the oxidation reactions proceed preferentially at the Cu surface. It was expected that the adsorption/desorption energy at the Cu surface of glyoxylic acid, which has an electron-accepting carboxyl group, was smaller and substituent effect lead to its high reducibility.",
keywords = "Cu deposition, Density Functional Theory (DFT), Electroless deposition process, Formaldehyde, Glyoxylic acid",
author = "T. Shimada and K. Sakata and Takayuki Homma and Hiromi Nakai and Tetsuya Osaka",
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T1 - Density functional theory study on the oxidation mechanisms of aldehydes as reductants for electroless Cu deposition process

AU - Shimada, T.

AU - Sakata, K.

AU - Homma, Takayuki

AU - Nakai, Hiromi

AU - Osaka, Tetsuya

PY - 2005/11/10

Y1 - 2005/11/10

N2 - The oxidation mechanism of aldehydes, which are commonly used as reductants for an electroless deposition process, was studied by using Density Functional Theory (DFT) calculations. The reaction pathway of the three aldehydes, i.e., formaldehyde, acetaldehyde and glyoxylic acid, with different functional groups, were examined by calculating energy profiles of all intermediate species. It was indicated that the pathway in an isolated system proceeds via dianion-free intermediate species. Taking the solvation effect into consideration, it was indicated that the oxidation reactions of the three aldehydes preferably proceed at the solid/liquid interface. In combination with a Cu metal cluster as a model of metal surface, it was also indicated that the oxidation reactions proceed preferentially at the Cu surface. It was expected that the adsorption/desorption energy at the Cu surface of glyoxylic acid, which has an electron-accepting carboxyl group, was smaller and substituent effect lead to its high reducibility.

AB - The oxidation mechanism of aldehydes, which are commonly used as reductants for an electroless deposition process, was studied by using Density Functional Theory (DFT) calculations. The reaction pathway of the three aldehydes, i.e., formaldehyde, acetaldehyde and glyoxylic acid, with different functional groups, were examined by calculating energy profiles of all intermediate species. It was indicated that the pathway in an isolated system proceeds via dianion-free intermediate species. Taking the solvation effect into consideration, it was indicated that the oxidation reactions of the three aldehydes preferably proceed at the solid/liquid interface. In combination with a Cu metal cluster as a model of metal surface, it was also indicated that the oxidation reactions proceed preferentially at the Cu surface. It was expected that the adsorption/desorption energy at the Cu surface of glyoxylic acid, which has an electron-accepting carboxyl group, was smaller and substituent effect lead to its high reducibility.

KW - Cu deposition

KW - Density Functional Theory (DFT)

KW - Electroless deposition process

KW - Formaldehyde

KW - Glyoxylic acid

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JO - Electrochimica Acta

JF - Electrochimica Acta

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