Fundamental Investigation for the Structure and Dynamics of the Ultrafine Metal Particles over the Solid Surface

固体表面超细金属颗粒的结构和动力学的基础研究

• 批准号: 06453098
• 负责人: MYYAMOTO Akira
• 金额: $ 4.61万
• 依托单位: Tohoku University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (B)
• 财政年份: 1994
• 资助国家: 日本
• 起止时间: 1994 至 1995
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-06453098/
• 关键词: Supported Metal; Ultrafine Metal Particles; Support-Metal Interaction; Electronic States; Molecular Dynamics; Density Functional Method; Computer Graphics; 担体-金属間相互作用; 超微粒子; シンタリング; パラジウム; 金; 担持金属触媒

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 … More 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

实际的催化剂如三元催化剂和燃烧催化剂已经得到相当大的开发和研究。然而，它们最初是经验的，而不是理论的。因此，有必要建立与催化剂开发相关的新课程和新的评价方法。本研究采用分子动力学（MD）模拟、基于密度泛函（DF）方法的量子化学（QC）计算和计算机图形学（CG）方法，对金属超微粒子在固体表面的精细结构和动力学等进行了研究。本文重点研究了金超微粒子在不同氧化物表面的烧结机理、表面结构以及载体与金属之间的界面作用;利用基于EAM-分子动力学方法的原子间相互作用的精确描述再现了金超微粒子在不同氧化物表面的表面重构过程并分析了其机理;研究了金超微粒子在不同氧化物表面的电子态 ...更多信息 1.负载型催化剂及其氧化态;甲烷在金属簇和金属氧化物簇上的吸附和活化过程;（4）基于扩展DF方法（考虑周期性边界条件）对比真实的催化剂更明显的载体-金属模型的研究。结果澄清：（1）可以获得超细金属颗粒动力学行为的详细信息，（2）与常规MD方法相比，可以更详细地考虑固体表面动力学的可能性，（3）可以表明负载Pd催化剂和负载Rh催化剂之间电子状态差异的重要性，和（4）吸附剂和被吸附物之间的相互作用可以被更准确地估计。因此，我们认为我们的调查取得了进展，并成功地取得了重要和富有成效的成果。今后，我们将尝试提取更有用的信息，假设更多样化的模型系统。少

项目成果

Momoji Kubo et al.: "Mechanism of the Formation of Ultrafine Gold Particles on MgO (100) as Investigated by Molecular Dynamics and Computer Graphics" Applied Surface Science. 89. 131-139 (1995)

Momoji Kubo 等人：“通过分子动力学和计算机图形学研究 MgO (100) 上超细金颗粒的形成机制”应用表面科学。

M.Kubo et al.: "Formation Processes of Ulcrafine Metal Particles on MgO(100) as Investigated by Mdecular Dynamics and Camputer Graphics" Applied Surface Science. 82/83. 559-564 (1994)

M.Kubo 等人：“通过分子动力学和计算机图形学研究 MgO(100) 上超细金属颗粒的形成过程”应用表面科学。

Momoji Kubo, Ryuji Miura, Ryo Yamauchi, Rajappan Vetrivel and Akira Miyamoto: ""Mechanism of the Formation of Ultrafine Gold Particles on MgO (100) as Investigated by Molecular Dynamics and Computer Graphics"" Applied Surface Science. 89. 131-139 (1995)

Momoji Kubo、Ryuji Miura、Ryo Yamauchi、R​​ajapan Vetrivel 和 Akira Miyamoto：“通过分子动力学和计算机图形学研究 MgO (100) 上超细金颗粒的形成机制”应用表面科学。

M.KATAGIRI,A.MIYAMOTO,T.R.CORLEY,Y.S.Li and J.M.Newsam: ""DEPOSITION AND SURFACE DYNAMIC OF METALS STUDIED BY THE EMBEDDED-ATOM MOLECULAR DYNAMICS METHOD"" Molecular Simulation. (in press).

M.KATAGIRI、A.MIYAMOTO、T.R.CORLEY、Y.S.Li 和 J.M.Newsam：“通过嵌入式原子分子动力学方法研究金属的沉积和表面动力学”分子模拟。

Akira.Miyamoto, Masahiko Katagiri, Ewa Broclawik and Momoji Kubo: ""Kagaku-kougaku no shimpo 29-Shokubai-kougaku 16. Konpyuta ni yoru shokubai-bunshi-ron."" Kagaku-kougaku-kai. (1995)

Akira.Miyamoto、Masahiko Katagiri、Ewa Broclawik 和 Momoji Kubo：““Kagaku-kougaku no shimpo 29-Shokubai-kougaku 16. Konpyuta ni yoru shokubai-bunshi-ron。”“Kagaku-kougaku-kai。