無電解析出プロセスにおける還元剤BH<sub>4</sub><sup>－</sup>に対するCu及びPd表面の触媒作用機構の理論的解析
書誌事項
- タイトル別名
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- Theoretical Analysis of Catalytic Reaction Mechanism of BH<sub>4</sub><sup>－</sup> on Cu and Pd Surface in Electroless Deposition Process
- 無電解析出プロセスにおける還元剤BH₄⁻に対するCu及びPd表面の触媒作用機構の理論的解析
- ムデンカイ セキシュツ プロセス ニ オケル カンゲンザイ BH ₄ ⁻ ニ タイスル Cu オヨビ Pd ヒョウメン ノ ショクバイ サヨウ キコウ ノ リロンテキ カイセキ
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To elucidate the catalytic reaction mechanism of BH4－ (a reducing agent) on metal surfaces during electroless deposition, its oxidation reaction was investigated theoretically using density functional theory (DFT) calculation. Particularly in this study, dehydrogenation reaction of BH4－ was modeled and analyzed because it is the most important elementary step of overall oxidation for the catalytic behavior of metal surfaces. To ascertain the tendencies of catalytic activity of metal surfaces, the reaction on Cu(111) and that on Pd(111) were compared. Actually, Cu shows little catalytic activity toward BH4－ oxidation, whereas Pd shows strong catalytic activity. Results of reaction energy calculations show that the BH4－ dehydrogenation occurs with difficulty on Cu(111), but it occurs easily on Pd(111), which corresponds to experimental results. Detailed analyses of reaction system electronic structures show that the d-band states of each surface are important to assess the background of the difference. Because the Pd surface has a high-energy d-band, it can interact with high-energy unoccupied orbitals of BH4－, leading to electron donation from the surface toward BH4－. This electron donation effect from Pd provides dissociation activity of the B-H bond, which promotes dehydrogenation of BH4－.
収録刊行物
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- 表面技術
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表面技術 66 (12), 666-669, 2015
一般社団法人 表面技術協会
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詳細情報 詳細情報について
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- CRID
- 1390001204119047936
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- NII論文ID
- 130005170729
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- NII書誌ID
- AN1005202X
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- ISSN
- 18843409
- 09151869
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- NDL書誌ID
- 026985971
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- 使用不可