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Identification of factors that determine the ionization potential and building a database toward development of novel photocatalyst materials

Research Project

Project/Area Number 18K04692
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 26020:Inorganic materials and properties-related
Research InstitutionNational Institute of Advanced Industrial Science and Technology (2021)
Tokyo Institute of Technology (2020)
Chiba University (2018-2019)

Principal Investigator

Hinuma Yoyo  国立研究開発法人産業技術総合研究所, エネルギー・環境領域, 主任研究員 (80648238)

Project Period (FY) 2018-04-01 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2020: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2019: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2018: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Keywordsイオン化ポテンシャル / 触媒 / 仕事関数 / 電子親和力 / 酸化物 / Mars-van Krevelen効果 / Electron scavenger効果 / 第一原理計算 / 表面モデル / 光触媒 / 水分解 / マテリアルズインフォマティックス / データベース
Outline of Final Research Achievements

The ionization potential and related physical quantities of electron affinity and work function were obtained for various binary and ternary oxides, and transition metal hydrides, carbides, nitrides, and sulfides, and a database was created. Surface oxygen vacancies can have a large effect on catalytic activity, but are expensive to calculate. A correlation between this energy and electron affinity was discovered, which contributes to speeding up the search for new catalyst materials.

Academic Significance and Societal Importance of the Research Achievements

イオン化ポテンシャルおよび関連する物理量である電子親和力と仕事関数を求めることで、触媒活性が高いと思われる物質を比較的低計算コストで推測することが可能になり、社会的意義があった。特に、担体への金属ナノ粒子の吸着による表面活性化の有無は、吸着される担体とナノ粒子の電子親和力あるいは仕事関数から予測することができ、社会的意義と学術的意義がある。

Report

(5 results)
  • 2021 Annual Research Report   Final Research Report ( PDF )
  • 2020 Research-status Report
  • 2019 Research-status Report
  • 2018 Research-status Report
  • Research Products

    (26 results)

All 2021 2020 2019 2018

All Journal Article (10 results) (of which Peer Reviewed: 10 results,  Open Access: 5 results) Presentation (16 results) (of which Int'l Joint Research: 11 results,  Invited: 4 results)

  • [Journal Article] Surface activation by electron scavenger metal nanorod adsorption on TiH2, TiC, TiN, and Ti2O32021

    • Author(s)
      Hinuma Yoyo、Mine Shinya、Toyao Takashi、Maeno Zen、Shimizu Ken-ichi
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 23 Issue: 31 Pages: 16577-16593

    • DOI

      10.1039/d1cp02068d

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc2021

    • Author(s)
      Hinuma Yoyo、Mine Shinya、Toyao Takashi、Kamachi Takashi、Shimizu Ken-ichi
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 23 Issue: 41 Pages: 23768-23777

    • DOI

      10.1039/d1cp03657b

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Algorithm for Automatic Detection of Surface Atoms2020

    • Author(s)
      Hinuma Yoyo、Kamachi Takashi、Hamamoto Nobutsugu
    • Journal Title

      Transactions of the Materials Research Society of Japan

      Volume: 45 Issue: 4 Pages: 115-120

    • DOI

      10.14723/tmrsj.45.115

    • NAID

      130007884021

    • ISSN
      1382-3469, 2188-1650
    • Year and Date
      2020-08-01
    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Automated Identification of Facet Pair Orientations2020

    • Author(s)
      Hinuma Yoyo、Kamachi Takashi、Hamamoto Nobutsugu
    • Journal Title

      MATERIALS TRANSACTIONS

      Volume: 61 Issue: 8 Pages: 1430-1433

    • DOI

      10.2320/matertrans.MT-MN2019004

    • NAID

      130007879884

    • ISSN
      1345-9678, 1347-5320
    • Year and Date
      2020-07-01
    • Related Report
      2020 Research-status Report 2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Auto-Generation of Corrugated Nonpolar Stoichiometric Slab Models2020

    • Author(s)
      Hinuma Yoyo、Kamachi Takashi、Hamamoto Nobutsugu
    • Journal Title

      MATERIALS TRANSACTIONS

      Volume: 61 Issue: 1 Pages: 78-87

    • DOI

      10.2320/matertrans.MT-M2019215

    • NAID

      130007772455

    • ISSN
      1345-9678, 1347-5320
    • Year and Date
      2020-01-01
    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Changes in Surface Oxygen Vacancy Formation Energy at Metal/Oxide Perimeter Sites: A Systematic Study on Metal Nanoparticles Deposited on an In2O3(111) Support2020

    • Author(s)
      Hinuma Yoyo、Toyao Takashi、Hamamoto Nobutsugu、Takao Motoshi、Shimizu Ken-ichi、Kamachi Takashi
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 124 Issue: 50 Pages: 27621-27630

    • DOI

      10.1021/acs.jpcc.0c10010

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Journal Article] Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O32020

    • Author(s)
      Hinuma Yoyo、Kamachi Takashi、Hamamoto Nobutsugu、Takao Motoshi、Toyao Takashi、Shimizu Ken-ichi
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 124 Issue: 19 Pages: 10509-10522

    • DOI

      10.1021/acs.jpcc.0c00994

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Band alignment at surfaces and heterointerfaces of Al2O3, Ga2O3, In2O3, and related group-III oxide polymorphs: A first-principles study2019

    • Author(s)
      Hinuma Yoyo、Gake Tomoya、Oba Fumiyasu
    • Journal Title

      Physical Review Materials

      Volume: 3 Issue: 8 Pages: 084605-084605

    • DOI

      10.1103/physrevmaterials.3.084605

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces2018

    • Author(s)
      Hinuma Yoyo、Toyao Takashi、Kamachi Takashi、Maeno Zen、Takakusagi Satoru、Furukawa Shinya、Takigawa Ichigaku、Shimizu Ken-ichi
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 122 Issue: 51 Pages: 29435-29444

    • DOI

      10.1021/acs.jpcc.8b11279

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study2018

    • Author(s)
      Hinuma Yoyo、Kumagai Yu、Tanaka Isao、Oba Fumiyasu
    • Journal Title

      Physical Review Materials

      Volume: 2 Issue: 12 Pages: 124603-124603

    • DOI

      10.1103/physrevmaterials.2.124603

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Presentation] Electron scavenger効果による活性化が見込める触媒担体のスクリーニング2021

    • Author(s)
      日沼 洋陽,濱本 信次,前野 禅,鳥屋尾 隆,蒲池 高志, 清水 研一
    • Organizer
      第128回触媒討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Screening Catalyst Supports Activated by the Electron Scavenger Effect2021

    • Author(s)
      日沼 洋陽,峯 真也、鳥屋尾 隆,前野 禅,清水 研一
    • Organizer
      Materials Research Meeting 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] In2O3担持金属ナノ粒子の酸素空孔生成エネルギーの金属依存性2021

    • Author(s)
      日沼洋陽、鳥屋尾隆、濱本信次、 清水研一、蒲池高志
    • Organizer
      日本金属学会 2021年春期(第168回)講演大会
    • Related Report
      2020 Research-status Report
  • [Presentation] 表面サイトの自動判定アルゴリズムと表面活性サイト探索2020

    • Author(s)
      日沼 洋陽, 濱本 信次, 蒲池 高志, 鳥屋尾隆, 清水研一
    • Organizer
      第126回触媒討論会
    • Related Report
      2020 Research-status Report
  • [Presentation] 計算科学を用いた新奇表面活性サイトの探索2020

    • Author(s)
      日沼 洋陽
    • Organizer
      第30回日本MRS年次大会
    • Related Report
      2020 Research-status Report
  • [Presentation] Automated Automated generation of reconstructed nonpolar stoichiometric slab models2019

    • Author(s)
      Hinuma Yoyo、Kamachi Takashi、Hamamoto Nobutsugu
    • Organizer
      18th Asian Chemical Congress
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Automated generation of nonpolar and stoichiometric slab-and-vacuum models of crystals and evaluation of surface properties2019

    • Author(s)
      Yoyo Hinuma
    • Organizer
      5th ECCOMAS Young Investigators Conference
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] High-throughput first-principles calculations of band positions at binary oxide surfaces2019

    • Author(s)
      Yoyo Hinuma,Yu Kumagai, Tomoya Gake, Isao Tanaka, Fumiyasu Oba
    • Organizer
      STAC11
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Automating generation of nonpolar and stoichiometric slab-and-vacuum models; application to the normal spinel structure2019

    • Author(s)
      Yoyo Hinuma
    • Organizer
      IUMRS-ICA 2019
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Automation of first principles surface calculations and its applications2019

    • Author(s)
      Yoyo Hinuma
    • Organizer
      FMS 2019 & NANOMATA 2019
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Automated generation of nonpolar and stoichiometric slab-and-vacuum models of crystals and evaluation of surface properties2019

    • Author(s)
      Hinuma Yoyo
    • Organizer
      5th ECCOMAS Young Investigators Conference
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Density Functional Theory Calculations on Surface Oxygen Vacancy Formation in Metal Oxides2019

    • Author(s)
      Hinuma Yoyo、Toyao Takashi、Kamachi Takashi、Maeno Zen、Takakusagi Satoru、Furukawa Shinya、Takigawa Ichigaku、Shimizu Ken-ichi
    • Organizer
      Asia-Pacific Association of Theoretical and Computational Chemists 2019
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] HIGH-THROUGHPUT GENERATION OF NONPOLAR STOICHIOMETRIC SLAB-AND-VACUUM MODELS2018

    • Author(s)
      Hinuma Yoyo
    • Organizer
      Interfacing Machine Learning and Experimental Methods for Surface Structures
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Automatic generation of nonpolar stoichiometric slab models requiring surface reconstruction2018

    • Author(s)
      Hinuma Yoyo
    • Organizer
      XXVII International Materials Research Congress
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Semi-automated generation of nonpolar and stoichiometric slab-and-vacuum models of the spinel structure2018

    • Author(s)
      Hinuma Yoyo
    • Organizer
      Asian Crystallographic Association Conference 2018
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] 酸化物表面の酸素脱着エネルギ-と小分子吸着エネルギーの密度汎関数法計算2018

    • Author(s)
      日沼 洋陽, 鳥屋尾 隆, 蒲池 高志, 前野 禅, 高草木 達, 古川 森也 , 瀧川 一学, 清水 研一
    • Organizer
      日本金属学会2019年春期講演大会
    • Related Report
      2018 Research-status Report

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Published: 2018-04-23   Modified: 2023-01-30  

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