2012 Fiscal Year Final Research Report
A Theoretical Study on the catalytic activity of gold nanoparticles
| Project/Area Number |
22550001
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Hokkaido University |
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Principal Investigator |
LYALIN Andrey 北海道大学, 大学院・理学研究院, 博士研究員 (70542273)
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| Co-Investigator(Kenkyū-buntansha) |
TAKETSUGU Tetsuya 北海道大学, 大学院・理学研究院, 教授 (90280932)
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| Project Period (FY) |
2010 – 2012
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| Keywords | 金ナノ粒子 / 触媒活性 / サイズ依存性 / 金クラスター / 選択的酸化 / 金属表面 / DFT 計算 / クラスター融合アルゴリズム |
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| Research Abstract |
Catalytic activity of small size-selected gold clusters for oxidation and hydrogen dissociation reactions has been studied theoretically using density functional theory. Cooperative effect in co-adsorption of C_2H_4 and O_2 on small gold clusters is found. It is demonstrated that co-adsorption of the reactant molecule can promote activation and dissociation of the molecular oxygen. The important role of the support effects on catalytic activity of gold clusters is studied. Two types of support are considered-the “inert” support of hexagonal boron nitride (h-BN) and the “active” support of rutile TiO_2(110). It is found that inert h-BN support can considerably affect catalytic activity of gold particles and modify barriers of chemical reactions catalyzed by gold. Electron-pushing mechanism of activation of the molecular O2 adsorbed on Au/h-BN is found. It is shown that h-BN support can be functionalized by N-doping and become catalytically active for oxygen reduction reaction. It is emonstrated that the active TiO_2 support considerably promotes H_2 dissociation on the supported gold clusters. It is shown theoretically that the catalytic activity of gold nanoparticles supported on the rutile TiO_2(110) surface is proportional to the length of the perimeter interface between the nanoparticle and the support.
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