Theoretical Analysis of Catalytic Activity of Metal Surfaces on Reaction of Hypophosphite Ion
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- KUNIMOTO Masahiro
- 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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To elucidate the mechanism of catalytic activity of metal surfaces on the reaction of hypophosphite ions, which act as a reducing agent for electroless deposition, molecular orbital interactions between hypophosphite ions and metal surfaces were analyzed using density functional theory. Pd (111) and Cu (111) were chosen as the surfaces with high and low catalytic activity, respectively. The electronic states of adsorption systems were analyzed using the Mülliken population analysis. The position of the d-band plays a key role in determining the catalytic activity on P-H bond cleavage of hypophosphite. The Pd surface has a d-band near the Fermi level and contains a vacancy; this enables the donation and back-donation effect to occur on the adsorbed hypophosphite and promotes P-H bond cleavage. On the other hand, the Cu surface has a d-band in the deep energy area and contains no vacancy; the donation and back-donation effect is not induced and P-H bond cleavage is not promoted. This difference in the degree of promotion of P-H cleavage is responsible for the difference in the catalytic activity on P-H cleavage and dehydrogenation of hypophosphite ions, which in turn explains the difference in the catalytic activity during the entire hypophosphite oxidation process.
収録刊行物
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- Electrochemistry
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Electrochemistry 80 (3), 126-131, 2012
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詳細情報 詳細情報について
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- CRID
- 1390282681471833600
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- NII論文ID
- 130002147461
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- NII書誌ID
- AN00151637
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- COI
- 1:CAS:528:DC%2BC38XktlSnsb4%3D
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- ISSN
- 21862451
- 13443542
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- NDL書誌ID
- 023454253
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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
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- 使用可