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Theoretical investigations on electronic properties of surfaces and boundaries in heterogeneous metal oxide photocatalytic systems and the demonstrations

Research Project

Project/Area Number 25410245
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Inorganic industrial materials
Research InstitutionNational Institute for Materials Science

Principal Investigator

Oshikiri Mitsutake  国立研究開発法人物質・材料研究機構, 環境再生材料ユニット, 主幹研究員 (20354368)

Project Period (FY) 2013-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2014: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2013: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywords光触媒 / 不均一 / 電子構造 / 吸着 / 量子分子動力学 / 助触媒 / ドーピング / 金属酸化物
Outline of Final Research Achievements

This work is aimed at finding the ways how we can optimize heterogeneous photocatalytic systems including metal oxide photocatalysts by inspecting atomic dynamical properties and electronic properties on the inhomogeneous systems via first principles dynamical simulations. Specifically, structures of adsorbates and boundaries equilibrated at room temperature conditions on the various kind of surfaces, electronic properties caused by the structures, those caused by co-catalysts, and the effects on the electronic properties from additives added to reactive aqueous solution have been elucidated on the heterogeneous systems including metal oxide photocatalysts including V, Ti, W, In, or Ta atoms and so on. We have demonstrated that the first principles approach based on local density approximation have a potential to design inhomogeneous photocatalytic systems with reliability in practical level if the dynamics and the electronic structures of the whole system are taken into account.

Report

(4 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Research-status Report
  • 2013 Research-status Report
  • Research Products

    (17 results)

All 2017 2015 2014 2013 Other

All Journal Article (2 results) (of which Peer Reviewed: 2 results,  Acknowledgement Compliant: 1 results) Presentation (11 results) (of which Int'l Joint Research: 3 results,  Invited: 6 results) Book (1 results) Remarks (2 results) Patent(Industrial Property Rights) (1 results)

  • [Journal Article] The Role of Ni-Based Cocatalyst in Inhomogeneous RVO4 Photocatalyst Systems (R=Y, Gd)2014

    • Author(s)
      Mitsutake Oshikiri, Jinhua Ye, Mauro Boero
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 118 Issue: 24 Pages: 12845-12854

    • DOI

      10.1021/jp502099v

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Inhomogeneous RVO4 Photocatalyst Systems (R=Y, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu)2014

    • Author(s)
      Mitsutake Oshikiri, Jinhua Ye, Mauro Boero
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 118 Issue: 16 Pages: 8331-8341

    • DOI

      10.1021/jp410565e

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] Water Molecule Dynamics on Metal Oxide Photocatalyst Surfaces and the Related Electronic Structures2015

    • Author(s)
      Mitsutake Oshikiri
    • Organizer
      World Congress and Expo on Materials Science & Polymer Engineering
    • Place of Presentation
      Crowne Plaza Dubai (Dubai,United Arab Emirates)
    • Year and Date
      2015-11-26
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electronic Structure Properties on Heterogeneous Photocatalytic Systems2015

    • Author(s)
      Mitsutake Oshikiri
    • Organizer
      Energy Materials Nanotechnology Meeting on Photocatalysis
    • Place of Presentation
      New York-New York Hotel (Las Vegas,U. S. A.)
    • Year and Date
      2015-11-21
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Investigation on Heterogeneous Photocatalytic Systems Containing Metal Oxide and Aqueous Solution2015

    • Author(s)
      Mitsutake Oshikiri
    • Organizer
      5th International Conference on Nanotek & Expo
    • Place of Presentation
      Hilton San Antonio Airport Hotel (San Antonio,USA)
    • Year and Date
      2015-11-16
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Inhomogeneous photocatalytic system on TiO2 in contact with aqueous sodium carbonate solution2014

    • Author(s)
      Mitsutake Oshikiri
    • Organizer
      Science and Applications of Thin Films, Conference & Exhibition
    • Place of Presentation
      Turkey
    • Year and Date
      2014-09-15 – 2014-09-19
    • Related Report
      2014 Research-status Report
  • [Presentation] Molecular Dynamics and Electronic Structure Properties on the Inhomogeneous YVO4-Pt Photo-catalyst System in Contact with Aqueous Methanol Solution2014

    • Author(s)
      Mitsutake Oshikiri, Mauro Boero, Jinhua Ye
    • Organizer
      The 28th Conference of the European Colloid and Interface Society
    • Place of Presentation
      Cyprus
    • Year and Date
      2014-09-07 – 2014-09-12
    • Related Report
      2014 Research-status Report
  • [Presentation] Molecular dynamics and electronic structures on inhomogeneous photocatalyst systems2014

    • Author(s)
      Mitsutake Oshikiri,
    • Organizer
      NIMS-IPCMS-ISIS Workshop
    • Place of Presentation
      フランス、ストラスブール大学
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Electronic Structure Properties of the Inhomogeneous System Composed of a Ni Doped YVO4 Photo-catalyst in Contact with Water2013

    • Author(s)
      Mitsutake Oshikiri, Mauro Boero
    • Organizer
      The 27th Conference of the European Colloid and Interface Society
    • Place of Presentation
      ブルガリア、ソフィア、Sofia Princess Hotel
    • Related Report
      2013 Research-status Report
  • [Presentation] Tungsten oxide nano particle in bulk water2013

    • Author(s)
      Mitsutake Oshikiri
    • Organizer
      nternational Porous and Powder Materials Symposium and Exhibition
    • Place of Presentation
      トルコ、イズミール、Izmir-Cesme Sheraton Hotel
    • Related Report
      2013 Research-status Report
  • [Presentation] The Pt loaded YVO4 Photo-catalyst System in Contact with Liquid Water2013

    • Author(s)
      Mitsutake Oshikiri, Jinhua Ye, Mauro Boero
    • Organizer
      12th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures
    • Place of Presentation
      日本、筑波大学
    • Related Report
      2013 Research-status Report
  • [Presentation] 第一原理計算による光触媒の研究・開発 ― 表面分子吸着とその電子構造の解明 ―2013

    • Author(s)
      押切光丈
    • Organizer
      情報機構セミナー
    • Place of Presentation
      日本、秋葉原、中小企業振興公社
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Water Molecule Adsorption on the Surface of Metal OxidePhoto-catalysts2013

    • Author(s)
      Mitsutake Oshikiri,
    • Organizer
      Norway-NIMS Workshop on Advanced Materials
    • Place of Presentation
      日本、物質・材料研究機構
    • Related Report
      2013 Research-status Report
    • Invited
  • [Book] Molecule adsorption on metal oxide photo-catalysts and the electronic structures properties (仮題)2017

    • Author(s)
      Mitsutake Oshikiri
    • Total Pages
      100
    • Publisher
      Springer
    • Related Report
      2015 Annual Research Report
  • [Remarks] NIMS Researchers Database SAMURAI

    • URL

      http://samurai.nims.go.jp/OSHIKIRI_Mitsutake-e.html

    • Related Report
      2015 Annual Research Report
  • [Remarks] NIMS Researchers Database SAMURAI

    • URL

      http://samurai.nims.go.jp/OSHIKIRI_Mitsutake-e.html

    • Related Report
      2014 Research-status Report
  • [Patent(Industrial Property Rights)] 水素発生装置及び水素発生方法2014

    • Inventor(s)
      押切光丈
    • Industrial Property Rights Holder
      国立研究開発法人 物質・材料研究機構
    • Industrial Property Rights Type
      特許
    • Industrial Property Number
      2014-255821
    • Filing Date
      2014-12-18
    • Related Report
      2014 Research-status Report

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Published: 2014-07-25   Modified: 2019-07-29  

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