Development of accelerated first-principle molecular dynamics program and its applications to the ultrafine metal particle catalysts

加速第一原理分子动力学程序的开发及其在超细金属颗粒催化剂中的应用

基本信息

项目摘要

The development of new catalysts with high performance and selectivity is a key technology to establish novel system in harmony with environment. The conventional supported precious metal catalysts have, however, serious problems from the viewpoint of the scarcity of precious metals in the natural resources. in order to realize the popularization of the environmental catalysts in the developing country and to accomplish the environmental preservations. the development of novel catalysts which consist of cheaper elements and have higher performance is desired. Thus, it is necessary to reveal the atomic structures and the electronic states of catalysts and the reaction mechanism on catalysts. In order to investigate them theoretically, the first-principle molecuar dynamics method has attracted much attention. Since the real catalysts possess the complicated atomic structures and consist of various kinds of elements. the development of the accelerated first-principle molecular dynamics pr … More ogram is of urgent necessity. In this study, the novel accelerated quantum chemical molecular dynamics program has been developed and applied to various supported metal catalysts systems. The basic idea of this program is that the active species of catalysts is calculated by quantum chemical molecular dynamics but the other region except the active site is treated by classical molecular dynamics. The validity of this program was investigated by comparing with the results obtained by first-principles, density functional (DF), method. For example, the activation of hydrogen molecule on Pd(111) surface was studied. In this calculation, H2 molecule and its adsorption site were calculated by quantum chemical molecular dynamics method but the other region of Pd surface was simulated by classical molecular dynamics. We succeeded in observing the dynamics of H2 activation on Pd(111) surface. The conventional classical molecular dynamics method can not reproduce the above activation process because the electron transfer is not considered. On the other hand, the first-principle molecular dynamics requires infinite long computational time. Finally, we concluded that our newly developed accelerated quantum chemical molecular dynamics program is effective and efficient to simulate the various catalytic reactions on complicated catalyst surfaces. We will further apply our program to various complicated solid surface systems to realize effective catalyst design. Less
具有高性能和选择性的新催化剂的开发是建立与环境和谐相处的新型系统的关键技术。但是,从自然资源中贵金属稀缺的角度来看,传统的贵金属催化剂有严重的问题。为了实现发展中国家环境催化剂的普及并完成环境保护。需要新型催化剂的开发,这些催化剂由便宜的元素组成并具有更高的性能。这是有必要揭示催化剂的原子结构和电子状态以及催化剂上的反应机制。为了研究它们的理论,第一分子动力学方法吸引了很多关注。由于真正的催化剂具有复杂的原子结构,并由各种元素组成。通过与获得的结果进行比较,研究了该程序的有效性的更多有效性。通过第一原理,密度功能(DF),方法。例如,氢分子在PD(111)表面的激活进行了研究。在此计算中,通过量子化学分子动力学方法计算了H2分子及其添加位点,但PD表面的另一个区域通过经典分子动力学模拟。我们成功地观察了PD(111)表面上H2激活的动力学。传统的经典分子动力学方法无法重现上述激活过程,因为不考虑电子传输。另一方面,第一分子动力学需要无限的长度计算时间。最后,我们得出的结论是,我们新开发的加速量子化学分子动力学程序有效,有效地模拟了复杂催化剂表面的各种催化反应。我们将进一步将程序应用于各种复杂的固体表面系统,以实现有效的催化剂设计。较少的

项目成果

期刊论文数量(46)
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会议论文数量(0)
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X.Yin, H.Han, A.Endou, M.Kubo, K.Teraishi, A.Chatterjee, and A.Miyamoto: "Reactivity of Lattice Oxygens Present in V_2O_5 (010) : A Periodic First-Principles Investigation" J.Phys.Chem.B. (in press).
X.Yin、H.Han、A.Endou、M.Kubo、K.Teraishi、A.Chatterjee 和 A.Miyamoto:“V_2O_5 中存在的晶格氧的反应性 (010):定期第一性原理研究” J.
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R.Yamauchi: "Electronic and structural features of P d_3 cluster on MgO(100)surface cluster" Appl.Surf.Sci.130/132. 572-575 (1998)
R.Yamauchi:“MgO(100)表面簇上 P d_3 簇的电子和结构特征”Appl.Surf.Sci.130/132。
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T.Kanougi: "Density functional calulation on the adsorption of nitrogen oxides and water on ion exchanged ZSM-5" Appl.Surf.Sci.130/132. 561-565 (1998)
T.Kanougi:“离子交换 ZSM-5 上氮氧化物和水吸附的密度泛函计算”Appl.Surf.Sci.130/132。
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A.Stirling: "Γ-point density functional calculations on the adsorption of rhodium and palladium particles on MgO(001)surface and their reactivity" J.Chem.Soc.Faraday Trans.93. 1175-1178 (1997)
A.Stirling:“MgO(001) 表面吸附铑和钯颗粒及其反应性的 Γ 点密度泛函计算”J.Chem.Soc.Faraday Trans.93 (1997)。
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R.Yamauchi et al.: "Independent and Interdepeirdert Acornistic Structural Features of Pd Clusrers Supported on MgO(001) Surface" The Journal of Physical Chemistry B. (印刷中).
R. Yamauchi 等人:“MgO(001) 表面支持的 Pd 簇的独立和相互独立的结构特征”《物理化学杂志》B.(出版中)。
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前往

MIYAMOTO Akira的其他基金

Development of Experiment - and Measurement - Integrated Multilevel Tribology Simulator Based on Accurate Modeling
基于精确建模的实验测量一体化多级摩擦学模拟器的研制
  • 批准号:
    25220901
    25220901
  • 财政年份:
    2013
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (S)
    Grant-in-Aid for Scientific Research (S)
Influence of the nonmotile symptom on dysphagia of the Parkinson's disease patient
不运动症状对帕金森病患者吞咽困难的影响
  • 批准号:
    23790696
    23790696
  • 财政年份:
    2011
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Young Scientists (B)
    Grant-in-Aid for Young Scientists (B)
Development of Multi-level Tribology Simulator based on Ultra-accelerated Quantum Chemical Molecular Dynamics
基于超加速量子化学分子动力学的多级摩擦学模拟器的研制
  • 批准号:
    20226005
    20226005
  • 财政年份:
    2008
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (S)
    Grant-in-Aid for Scientific Research (S)
Development of Tribochemical Reaction Simulator Based on Hybrid Quantum Chemical Molecular Dynamics Method
基于混合量子化学分子动力学方法的摩擦化学反应模拟器的研制
  • 批准号:
    16106003
    16106003
  • 财政年份:
    2004
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (S)
    Grant-in-Aid for Scientific Research (S)
Development of Simulation Software for Rapid and Reliable Simulations of Nanotribology
开发快速可靠的纳米摩擦学模拟软件
  • 批准号:
    13355007
    13355007
  • 财政年份:
    2001
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (A)
    Grant-in-Aid for Scientific Research (A)
Combinatorial Screening of Supports and Additives by Means of Accelerated Quantum Chemical Molecular Dynamics Method
加速量子化学分子动力学方法组合筛选载体和添加剂
  • 批准号:
    13450331
    13450331
  • 财政年份:
    2001
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
    Grant-in-Aid for Scientific Research (B)
Development of First-Principle Combinatorial Computational Chemistry Method and Its Application to Catalyst Design
第一原理组合计算化学方法的发展及其在催化剂设计中的应用
  • 批准号:
    11450302
    11450302
  • 财政年份:
    1999
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (B).
    Grant-in-Aid for Scientific Research (B).
Structure Design and Development of Metal Oxide Superlattice as New Electronic Materials
新型电子材料金属氧化物超晶格的结构设计与开发
  • 批准号:
    09355030
    09355030
  • 财政年份:
    1997
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (A)
    Grant-in-Aid for Scientific Research (A)
Development and Design of New Heat-resistant Zeolite
新型耐热沸石的开发设计
  • 批准号:
    06555241
    06555241
  • 财政年份:
    1994
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (A)
    Grant-in-Aid for Scientific Research (A)
A Fundamental Study on the Molecular Design of Inorganic Materials
无机材料分子设计的基础研究
  • 批准号:
    63470059
    63470059
  • 财政年份:
    1988
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for General Scientific Research (B)
    Grant-in-Aid for General Scientific Research (B)

相似海外基金

Fundamental Study for Theoretical Design of Rare-Earth Containing Materials by Ultra-Accelerated Quantum Chemical Molecular Dynamics Method
超加速量子化学分子动力学方法理论设计含稀土材料的基础研究
  • 批准号:
    24360300
    24360300
  • 财政年份:
    2012
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
    Grant-in-Aid for Scientific Research (B)
Development of Multi-level Tribology Simulator based on Ultra-accelerated Quantum Chemical Molecular Dynamics
基于超加速量子化学分子动力学的多级摩擦学模拟器的研制
  • 批准号:
    20226005
    20226005
  • 财政年份:
    2008
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (S)
    Grant-in-Aid for Scientific Research (S)
Development of Tribochemical Reaction Simulator Based on Hybrid Quantum Chemical Molecular Dynamics Method
基于混合量子化学分子动力学方法的摩擦化学反应模拟器的研制
  • 批准号:
    16106003
    16106003
  • 财政年份:
    2004
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (S)
    Grant-in-Aid for Scientific Research (S)
Combinatorial Screening of Supports and Additives by Means of Accelerated Quantum Chemical Molecular Dynamics Method
加速量子化学分子动力学方法组合筛选载体和添加剂
  • 批准号:
    13450331
    13450331
  • 财政年份:
    2001
  • 资助金额:
    $ 9.09万
    $ 9.09万
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
    Grant-in-Aid for Scientific Research (B)