Theoretical Analysis of Adsorption Structure of Hydrated Hypophosphite Ion on Pd (111) Surface
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- KUNIMOTO Masahiro
- Department of Applied Chemistry, Waseda University
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- SEKI Kenji
- Department of Applied Chemistry, Waseda University
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- NAKAI Hiromi
- Department of Chemistry and Biochemistry, Waseda University
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- HOMMA Takayuki
- Department of Applied Chemistry, Waseda University
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抄録
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.
収録刊行物
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- Electrochemistry
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Electrochemistry 80 (4), 222-225, 2012
公益社団法人 電気化学会
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詳細情報 詳細情報について
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- CRID
- 1390282681472664192
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- NII論文ID
- 130002147415
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- NII書誌ID
- AN00151637
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- COI
- 1:CAS:528:DC%2BC38XlvVKlurg%3D
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- ISSN
- 21862451
- 13443542
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- NDL書誌ID
- 023553935
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
- Crossref
- CiNii Articles
- KAKEN
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- 抄録ライセンスフラグ
- 使用可
