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

Research Project

Project/Area Number 09450296
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field 触媒・化学プロセス
Research InstitutionTohoku University

Principal Investigator

MIYAMOTO Akira  Tohoku University, Graduate School of Engineering Professor, 大学院・工学研究科, 教授 (50093076)

Co-Investigator(Kenkyū-buntansha) TERAISHI Kazuo  Tohoku University, Graduate School of Engineering Research Associate, 大学院・工学研究科, 助手 (40292239)
KUBO Momoji  Tohoku University, Graduate School of Engineering Research Associate, 大学院・工学研究科, 助手 (90241538)
FAHMI Adil  Tohoku University, Graduate School of Engineering Lecturer, 大学院・工学研究科, 講師 (20282105)
Project Period (FY) 1997 – 1998
Project Status Completed (Fiscal Year 1998)
Budget Amount *help
¥14,200,000 (Direct Cost: ¥14,200,000)
Fiscal Year 1998: ¥4,800,000 (Direct Cost: ¥4,800,000)
Fiscal Year 1997: ¥9,400,000 (Direct Cost: ¥9,400,000)
KeywordsSupported Metal Catalysts / Accelerated Quantum Chemical Molecular Dynamics / Density Functional Method / Precious Metals / Ultrafine Particles / Catalyst Surface / Electronic States / Fine Structures / 高速化第一原理分子動力学 / 金属超微粒子触媒 / プログラム開発 / Hybrid 量子分子動力学 / 触媒反応ダイナミックス / 吸着 / Pd / H_2 / Hybrid量子分子動力学
Research Abstract

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

Report

(3 results)
  • 1998 Annual Research Report   Final Research Report Summary
  • 1997 Annual Research Report
  • Research Products

    (46 results)

All Other

All Publications (46 results)

  • [Publications] E.Broclawik: "Electronic structure and adsorption properties of precious metals and their oxides : Density functional calculations" J.Mol.Catal.A. 119. 35-44 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] M.Yamadaya: "The role of the multi-body interaction in the de-NOx process on solid catalysts investigated by density functional method" Catal.Today. 35. 189-196 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] E.Broclawik: "Density Functional Study on the Activation of Methane Over Pd_2, PdO, and Pd_2O Clusters" Int.J.Quant.Chem.61. 673-682 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] 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)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Endou: "Quantum chemical study on SiO desorption from a Si(111)surface" Surf.Sci.387. 59-68 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] K.G.Nakamura: "Theoretical calculation of hydrogen molecule in silicon" J.Chem.Phys.108. 3222-3225 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] X.Yin: "Periodic density functional study on V_2O_5 bulk and(001)surface" Appl.Surf.Sci.130/132. 539-544 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Chatterjee: "Effects of structural characteristics of zeolites on the properties of their bridging and terminal hydroxyl group" Appl.Surf.Sci.130/132. 555-560 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] 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)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] R.Yamauchi: "Electronic and structural features of P d_3 cluster on MgO(100)surface cluster" Appl.Surf.Sci.130/132. 572-575 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] K.Teraishi: "Quantum chemical study on the oxidation process of a hydrogen terminated Si surface" J.Chem.Phys.109. 1495-1504 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yamada: "Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule During the Oxidation of Si(111)Surface" Jpn.J.Appl.Phys.in press.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] K.Teraishi: "Use of umbrella sampling in the calculation of the potential of mean force for silicon surface oxidation" Surf.Sci.in press.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] X.Yin: "Reactivity of Lattice Oxygens Present in V_2O_5(010) : A Periodic First-Principles Investigation" J.Phys.Chem.B. in press.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] 高羽洋充: "分子動力学法を用いた触媒研究" 触媒. 40. 148-153 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] 鶴谷浩隆: "固体触媒シミュレーション技術の現状とメタン活性化への応用" 資源と環境. 4. 181-195 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] 久保百司: "計算科学によるコンビナトリアル薄膜成長の設計" 現代化学. 11月号. 51-55 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] E.Broclawik, J.Haber, A.Endou, A.Stirling, R.Yamauchi, M.Kubo, and A.Miyamoto: "Electronic structure and adsorption properties of precious metals and their oxides : Density functional calculations" J.Mol.Catal.A. 119. 35-44 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] M.Yamadaya, A.Stirling, H.Himei, M.Kubo, R.Vetrivel, E.Broclawik, and A.Miyamoto: "The role of the multi-body interaction in the de-NOx process on solid catalysts investigated by density functional method" Catal.Today. 35. 189-196 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] E.Broclawik, R.Yamauchi, A.Endou, M.Kubo, and A.Miyamoto: "Density Functional Study on the Activation of Methane Over Pd_2, PdO,and Pd_2O Clusters" Int.J.Quant.Chem.61. 673-682 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Stirling, I.Gunji, A.Endou, Y.Oumi, M.Kubo, and A.Miyamoto: "GAMMA-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)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Endou, A.Stirling, R.Yamauchi, E.Broclawik, M.Kubo, A.Miyamoto, K.G.Nakamra, and M.Kitajima: "Quantum chemical study on SiO desorption from a Si (111) surface" Surf.Sci.387. 59-68 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] K.G.Nakamura, K.Ishioka, M.Kitajima, A.Endou, M.Kubo, and A.Miyamoto: "Theoretical calculation of hydrogen molecule in silicon" J.Chem.Phys.108. 3222-3225 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] X.Yin, A.Fahmi, A.Endou, R.Miura, I.Gunji, R.Yamauchi, M.Kubo, A.Chatterjee, and A.Miyamoto: "Periodic density functional study on V_2O_5 bulk and (001) surface" Appl.Surf.Sci.130/132. 539-544 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Chatterjee, T.Iwasaki, T.Ebina, H.Tsuruya, T.Kanougi, Y.Oumi, M.Kubo, and A.Miyamoto: "Effects of structural characteristics of zeolites on the properties of their bridging and terminal hydroxyl group" Appl.Surf.Sci.130/132. 555-565 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T.Kanougi, H.Tsuruya, Y.Oumi, A.Chatterjee, A.Fahmi, M.Kubo, and A.Miyamto: "Density functional calculation on the adsorption of nitrogen oxides and water on ion exchanged ZSM-5" Appl.Surf.Sci.130/132. 561-575 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] R.Yamauchi, I.Gunji, A.Endou, X.Yin, M.Kubo, A.Chatterjee, and A.Miyamoto: "Electronic and structural features of Pd_3 cluster on MgO (100) surface cluster" Appl.Surf.Sci.130/132. 572-575 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] K.Teraishi, H.Takada, A.Yamada, A.Endou, I.Gunji, A.Chatterjee, M.Kubo, A.Miyamoto, K.G.Nakamura, and M.Kitajima: "Quantum chemical study on the oxidation process of a hydrogen terminated Si surface" J.Chem.Phys.109. 1495-1504 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yamada, A.Endou, H.Takada, K.Teraishi, S.S.C.Ammal, M.Kubo, K.G.Nakamura, M.Kitajima, and A.Miyamoto: "Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule During the Oxidation of Si (111) Surface" Jpn.J.Appl.Phys.(in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] K.Teraishi, A.Endou, I.Gunji, M.Kubo, A.Miyamoto, and M.Kitajima: "Use of umbrella sampling in the calculation of the potential of mean force for silicon surface oxidation" Surf.Sci.(in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] 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).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Takaba, Hiromitsu ; Oumi, Yasunori ; Kubo, Momoji ; Teraishi, Kazuo ; Miyamoto, Akira: "Bunsi-dourikigaku-hou wo mochiita shokubai kenkyuu" Shokubai. 4. 148-153 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Tsuruya, Hirotaka ; Ueda, Yusuke ; Endou, Akira ; Oumi, Yasunori ; Kubo, Momoji ; Teraishi, Kazuo ; S.S.C.Ammal ; Miyamoto, Akira: "Kotai-shokubai simyureishongijutsu no genjyou to metankasseika eno ouyou" Shigen to kankyou. 4. 181-195 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Kubo, Momoji ; Teraishi, Kazuo ; Miyamoto, Akira: "Keisan-kagaku ni yoru konbinatoriaru hakumaku-seichou no sekkei" Gendai Kagaku. November. 51-55 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] R.Yamanouchi et.al.: "Independent and Interdependent Atomistic Structural Features of Pd Clusters Supported on the MgO(001)Surface" The Journal of Physical Chemistry B. 102. 795-803 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] R.Yamanouchi et.al.: "Electronic and Structural Features of Pd_3 Clusters on MgO(001)Surface" Applied Surface Science. 130-132. 572-575 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] X.Yin et.al.: "Periodic Density Functional Calculation on V_2O_5 Bulkand(001)Surface" Applied Surface Science. 130-132. 539-544 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] A.Chutterjee et.al.: "Application of Integrated Computer Simulation Approach to Solid Surfaces and Interfaces" Catalysis Surveys from Japan. 2. 133-154 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] X.Yin et.al.: "Molecular Dynamics Study on Vanadium Pentoxide" Computational Material Science. (印刷中).

    • Related Report
      1998 Annual Research Report
  • [Publications] I.Gunji et.al: "Molecular Dynamics Study on the Stability of γ-Al_2O_3 Surfaces" Applied Surface Science. 130-132. 549-554 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] A.Stirling et al.: "P-point Density Furctional Calculations or the Adsorpcion of Rhodium and Palladium Partides on MgO(001) Sikpace and Their Activity" The Journal of the Chemical Society,Faraday Trarsactions. 93. 1175-1178 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] A.Endou et al.: "Adsorption of NO on Rhodium and Palladium Clusters : A Dersity Functional Study" Applied Surface Science. 119. 318-320 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] 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).

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Kubo et al.: "Molecular Dynamics Simulation for Ultrafine Gold Partides Deposited on Metal Oxides" Catalysis Today. 36. 143-151 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] E.Broclowik et al.: "Density Functional Study on the Activation of Methane orev Pd_2,PdO,and Pd_2O Clusters" International Journal of Quantum Chemistry. 61. 673-682 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] E.Broclawik et al.: "Electronic Structure and Adsorption Properties of Precious Metals and their Oxides : Density Functional Calcnlations" Journal of Molecular Catalysis A. 119. 35-44 (1997)

    • Related Report
      1997 Annual Research Report

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Published: 1997-04-01   Modified: 2021-04-07  

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