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Unified theory of metal-oxide interactions for platinum-group three-way catalysts

Research Project

Project/Area Number 18K04935
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 29020:Thin film/surface and interfacial physical properties-related
Research InstitutionOsaka University (2019-2021)
Kyoto University (2018)

Principal Investigator

Koga Hiroaki  大阪大学, 理学研究科, 招へい研究員 (80519413)

Project Period (FY) 2018-04-01 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Fiscal Year 2020: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2019: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2018: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Keywords表面科学 / 自動車触媒 / 金属・金属酸化物接合 / 貴金属クラスター / NOx還元反応 / 電子状態計算 / セリア / ジルコニア / 金属・金属酸化物接合界面 / 金属・金属酸化物相互作用
Outline of Final Research Achievements

Platinum-group metal (PGM) three-way catalysts are widely used for treating exhaust gases from gasoline engines. These catalysts are uniquely heterogeneous systems consisting of PGM clusters and metal oxide particles. To understand their workings, numerous physical and chemical effects such as size effects and metal-support interactions need to be clarified consistently and comprehensively. In the present study, electronic-structure calculations were performed on thirty combinations of five PGMs, two cluster sizes, and three metal oxides. Multi-faceted, multi-dimensional analysis of various physical quantities (cluster charges, NO adsorption energies, and dissociation transition-state energies, etc.) was carried out. Consequently, the Lewis acidity of the metal oxide has been identified as the key factor for the NO reduction activity.

Academic Significance and Societal Importance of the Research Achievements

白金族三元触媒は,貴金属クラスターと金属酸化物粒子という大きく異なる物質を接合したヘテロ接合系として,表面・界面科学の興味深い研究対象である.金属種,クラスターサイズ,担体との接合構造など,様々なパラメータが複雑に関与しており,このような複雑系に対する有効な計算科学アプローチを確立することは,今後の計算科学・物質科学の発展に必要不可欠である.また,白金族三元触媒は今日の自動車社会においては大気汚染防止の要となる物質であり,ここで得られた知見は更なる活性向上と貴金属担持量低減のため極めて重要である.

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

    (9 results)

All 2021 2020 2019 2018 Other

All Journal Article (5 results) (of which Peer Reviewed: 5 results) Presentation (3 results) Remarks (1 results)

  • [Journal Article] Strong Metal-Support Interaction in Pd/Ca<sub>2</sub>AlMnO<sub>5+δ</sub>: Catalytic NO Reduction over Mn-Doped CaO Shell2021

    • Author(s)
      Hosokawa Saburo、Oshino Yudai、Tanabe Toyokazu、Koga Hiroaki、Beppu Kosuke、Asakura Hiroyuki、Teramura Kentaro、Motohashi Teruki、Okumura Mitsutaka、Tanaka Tsunehiro
    • Journal Title

      ACS Catalysis

      Volume: 11 Issue: 13 Pages: 7996-8003

    • DOI

      10.1021/acscatal.1c01559

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Excellent Catalytic Activity of a Pd‐Promoted MnOx Catalyst for Purifying Automotive Exhaust Gases2020

    • Author(s)
      Hosokawa Saburo、Shibano Takuya、Koga Hiroaki、Matsui Masafuyu、Asakura Hiroyuki、Teramura Kentaro、Okumura Mitsutaka、Tanaka Tsunehiro
    • Journal Title

      ChemCatChem

      Volume: 12 Issue: 17 Pages: 4276-4280

    • DOI

      10.1002/cctc.201902385

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Journal Article] Facile NO-CO elimination over zirconia-coated Cu(110) surfaces: Further evidence from DFT+U calculations2020

    • Author(s)
      Koga Hiroaki、Hayashi Akihide、Ato Yoshinori、Tada Kohei、Hosokawa Saburo、Tanaka Tsunehiro、Okumura Mitsutaka
    • Journal Title

      Applied Surface Science

      Volume: 508 Pages: 145252-145252

    • DOI

      10.1016/j.apsusc.2020.145252

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] NO-CO Reaction Over Metal-supported Ultrathin Oxide Films: Evaluating Novel Catalysts by Density-functional Theory Calculations2019

    • Author(s)
      KOGA Hiroaki、TADA Kohei、HAYASHI Akihide、ATO Yoshinori、OKUMURA Mitsutaka
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 18 Issue: 1 Pages: 1-8

    • DOI

      10.2477/jccj.2018-0039

    • NAID

      130007602964

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Effect of ceria and zirconia supports on NO reduction over platinum-group metal catalysts: A DFT study with comparative experiments2018

    • Author(s)
      KOGA Hiroaki、HAYASHI Akihide、ATO Yoshinori、TADA Kohei、HOSOKAWA Saburo、TANAKA Tsunehiro、OKUMURA Mitsutaka
    • Journal Title

      Catalysis Today

      Volume: 印刷中 Pages: 236-244

    • DOI

      10.1016/j.cattod.2018.07.023

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Presentation] 白金族三元触媒における担体効果の密度汎関数法による検討(2)2019

    • Author(s)
      古賀裕明、多田幸平、林亮秀、安渡佳典、奥村光隆
    • Organizer
      第124回触媒討論会
    • Related Report
      2019 Research-status Report
  • [Presentation] ジルコニア超薄膜で覆われた銅表面におけるNO-CO触媒反応ー密度汎関数計算による検討ー2019

    • Author(s)
      古賀裕明、多田幸平、林亮秀、安渡佳典、奥村光隆
    • Organizer
      第123回触媒討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 白金族三元触媒における担体効果の密度汎関数法による検討(1)2018

    • Author(s)
      古賀裕明、多田幸平、林亮秀、安渡佳典、細川三郎、奥村光隆
    • Organizer
      第122回触媒討論会
    • Related Report
      2018 Research-status Report
  • [Remarks] researchmap 研究者ページ

    • URL

      https://researchmap.jp/sqrt19

    • Related Report
      2019 Research-status Report

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

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