水和次亜リン酸のPd(111)表面に対する吸着構造の理論解析

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概要

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• 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 hydrogen.

著者

• Nakai Hiromi

  Department Of Applied Chemistry Faculty Of Engineering Osaka University

• Homma Takayuki

  Department Of Applied Chemistry School Of Science And Engineering Waseda University

• Seki Kenji

  Department Of Cardiology Saitama International Medicin Center

• Kunimoto Masahiro

  Department Of Physics Faculty Of Science Hiroshima University

• KUNIMOTO Masahiro

  Department of Applied Chemistry, Waseda University

• SEKI Kenji

  Department of Applied Chemistry, Waseda University

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