1995 Fiscal Year Final Research Report Summary
Fundamental Investigation for the Structure and Dynamics of the Ultrafine Metal Particles over the Solid Surface
| Project/Area Number |
06453098
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| Research Category |
Grant-in-Aid for General Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
触媒・化学プロセス
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| Research Institution | Tohoku University |
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Principal Investigator |
MYYAMOTO Akira Faculty of Eng., Tohoku Univ. Professor, 工学部, 教授 (50093076)
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| Co-Investigator(Kenkyū-buntansha) |
VETRIVEL Rajappan Faculty of Eng., Tohoku Univ. Associate professor, 工学部, 助教授 (20250706)
KUBO Momoji Faculty of Eng., Tohoku Univ. Research associate, 工学部, 助手 (90241538)
STIRLING Andras Faculty of Eng., Tohoku Univ. Visiting lecturer, 工学部, 講師 (30271860)
BROCLAWIK Ewa Faculty of Eng., Tohoku Univ. Associate professor, 工学部, 助教授 (00261587)
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| Project Period (FY) |
1994 – 1995
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| Keywords | Supported Metal / Ultrafine Metal Particles / Support-Metal Interaction / Electronic States / Molecular Dynamics / Density Functional Method / Computer Graphics |
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| Research Abstract |
Practical catalysts such as the three-way catalyst and combustion catalyst have been considerably developed and investigated. However, they were originally empirical rather than theoretical. Thus it is necessary to establish new courses and evaluation methods concerned with such developments of catalyst. In this investigation we studied the fine structure and the dynamics of the ultrafine metal particles over the solid surfaces and so on by using molecular dynamics (MD) simulation, quantum chemical (QC) calculations based on density functional (DF) method and computer graphics (CG). Particularly we investigated in detail : (1) sintering mechanism and the surface structure of ultrafine gold particles over various oxides surfaces and the roles of the interface between the supports and metals, (2) reproducing the metal surface reconstruction and analysis of its mechanism by using more accurate description of interatomic interaction based on EAM-MD method, (3) the electronic states of meta
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l supported catalysts and their oxidized states ; the methane adsorption and activation process over the metal cluster and over the metal oxide cluster by QC calculations based on DF methods, and (4) the studies based on the extended DF method (taking into account the periodic boundary condition) for the support - metal models which are more apparent system compared with the real catalyst. As results, it was clarified that : (1) detailed information of the dynamic behaviors of the ultrafine metal particles can be obtained, (2) the possibilities of the more detail consideration for the dynamics in the solid surface compared with the conventional MD method, (3) the importance of the difference of the electronics states between supported Pd catalyst and supported Rh catalyst can suggest, and (4) the interaction between the adsorbent and the adsorbate can be estimated more accurate. So it is considered that our investigation progressed and was successful to obtain important and fruitful results. Futhermore we will try to extract more useful infomation assuming more diversified model system. Less
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