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

T. Shimada, K. Sakata, T. Homma, H. Nakai, T. Osaka

研究成果: Article

19 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)906-915
ページ数10
ジャーナルElectrochimica Acta
51
5
DOI
出版ステータスPublished - 2005 11 10

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Electrochemistry

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