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Computer-aided synthsis of innovative zeolites with heteroatoms in specific locations

Research Project

Project/Area Number 16K18284
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Reaction engineering/Process system
Research InstitutionThe University of Tokyo

Principal Investigator

CHAIKITTISILP Watcharop  東京大学, 大学院工学系研究科(工学部), 助教 (70732048)

Project Period (FY) 2016-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2017: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2016: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Keywordsゼオライト / 多孔性材料 / 有機構造規定剤 / ナノ空間材料 / 触媒 / 計算機化学 / ナノ多孔性材料 / 密度汎関数理論 / 材料合成プロセス
Outline of Final Research Achievements

Zeolites are crystalline microporous aluminosilicates. Owing to their unique properties such as high surface area, hydrothermal stability, and solid acidity, they have been widely used as catalysts, adsorbents, and ion-exchangers. The locations of heteroatoms such as Al and Zn in the framework structures of zeolites are one of the fundamental descriptors determining the physicochemical properties of zeolites. With the aid of computational calculations, in this research, zeolites with controlled locations of Al were synthesized by using designed organic-structure directing agents to engineer the crystallization pathway of zeolite formation. In addition to aluminosilicates, a new zincosilicate zeolite was successfully synthesized.

Report

(3 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • Research Products

    (30 results)

All 2018 2017 2016

All Journal Article (7 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 7 results,  Open Access: 1 results,  Acknowledgement Compliant: 2 results) Presentation (23 results) (of which Int'l Joint Research: 11 results,  Invited: 5 results)

  • [Journal Article] Directing Aluminum Atoms into Energetically Favorable Tetrahedral Sites in a Zeolite Framework by Using Organic Structure-Directing Agents2018

    • Author(s)
      Koki Muraoka, Watcharop Chaikittisilp, Yutaka Yanaba, Takeshi Yoshikawa, Tatsuya Okubo
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 57 Issue: 14 Pages: 3742-3746

    • DOI

      10.1002/anie.201713308

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Resolving the Framework Position of Organic Structure-Directing Agents in Hierarchical Zeolites via Polarized Stimulated Raman Scattering2018

    • Author(s)
      Guillaume Fleury, Julian A. Steele, Iann C. Gerber, F. Jolibois, P. Puech, Koki Muraoka, Sye Hoe Keoh, Watcharop Chaikittisilp, Tatsuya Okubo, Maarten B. J. Roeffaers
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 9(7) Issue: 7 Pages: 1778-1782

    • DOI

      10.1021/acs.jpclett.8b00399

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Organic-free synthesis of zincoaluminosilicate zeolites from homogeneous gels prepared by a co-precipitation method2017

    • Author(s)
      Koike Natsume、Chaikittisilp Watcharop、Iyoki Kenta、Yanaba Yutaka、Yoshikawa Takeshi、Elangovan Shanmugam Palani、Itabashi Keiji、Okubo Tatsuya
    • Journal Title

      Dalton Transactions

      Volume: 46 Issue: 33 Pages: 10837-10846

    • DOI

      10.1039/c7dt02001e

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Organic-Free Synthesis of a Highly Siliceous Faujasite Zeolite with Spatially Biased Q4(nAl) Si Speciation2017

    • Author(s)
      Matthew D. Oleksiak*, Koki Muraoka* (*: equal contribution), Ming‐Feng Hsieh, Marlon T. Conato Atsushi Shimojima, Tatsuya Okubo, Watcharop Chaikittisilp, Jeffrey D. Rimer
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 56 Issue: 43 Pages: 13366-13371

    • DOI

      10.1002/anie.201702672

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Seed-directed Synthesis of CON-type Zeolite Using Tetraethylammonium Hydroxide as a Simple Organic Structure-directing Agent2017

    • Author(s)
      Sibel Sogukkanli, Kenta Iyoki, Shanmugam P. Elangovan, Keiji Itabashi, Tatsuya Okubo
    • Journal Title

      Chemistry Letters

      Volume: 46 Issue: 4 Pages: 1419-1421

    • DOI

      10.1002/chem.201705277

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Two-Stage Crystallization of Meso- and Macroporous MFI and MEL Zeolites Using Tributylamine-Derived Diquaternary Ammonium Cations as Organic Structure-Directing Agents2017

    • Author(s)
      Sye Hoe Keoh, Watcharop Chaikittisilp, Akira Endo, Atsushi Shimojima, Tatsuya Okubo
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 90 Issue: 5 Pages: 586-594

    • DOI

      10.1246/bcsj.20170023

    • NAID

      130006770708

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Factors Governing the Formation of Hierarchically and Sequentially Intergrown MFI Zeolites by Using Simple Diquaternary Ammonium Structure-Directing Agents2016

    • Author(s)
      Sye Hoe Keoh, Watcharop Chaikittisilp, Koki Muraoka, Rino R. Mukti, Atsushi Shimojima, Prashant Kumar, Michael Tsapatsis, Tatsuya Okubo
    • Journal Title

      Chemistry of Materials

      Volume: 28 Issue: 24 Pages: 8997-9007

    • DOI

      10.1021/acs.chemmater.6b03887

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Presentation] 新規ジンコシリケートCHA型ゼオライトの合成とその2価イオン交換能2018

    • Author(s)
      小池夏萌・伊與木健太・Keoh Sye Hoe・Chaikittisilp Watcharop・大久保達也
    • Organizer
      化学工学会第83年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 高活性、高選択的なPt/ジンコシリケートゼオライト触媒を用いたプロパンの脱水素反応2018

    • Author(s)
      成田佳祐・Chaikittisilp Watcharop・大久保達也
    • Organizer
      化学工学会第83年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 有機構造規定剤と無機物質の相互作用の制御によるナノ多孔性材料の合理的合成2017

    • Author(s)
      Watcharop Chaikittisilp
    • Organizer
      化学工学会第82年会
    • Place of Presentation
      芝浦工業大学(東京都江東区豊洲)
    • Year and Date
      2017-03-06
    • Related Report
      2016 Research-status Report
  • [Presentation] Effects of OSDAs on aluminum distribution in IFR-type zeolite: A combined computational and experimental study2017

    • Author(s)
      Watcharop Chaikittisilp, Koki Muraoka, Tatsuya Okubo
    • Organizer
      The 3rd Euro-Asia Zeolite Conference
    • Place of Presentation
      バリ(インドネシア)
    • Year and Date
      2017-01-22
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] ゼオライト骨格構造及び骨格中へテロ原子含有量・位置の骨格エネルギーへの影響~ゼオライトゲノミクスの実現に向けて~2017

    • Author(s)
      Watcharop Chaikittisilp
    • Organizer
      分離技術会 年会2017
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Synthesis of various zinco(alumino)silicate zeolites by focusing on preparation methods of raw materials2017

    • Author(s)
      Natsume Koike, Watcharop Chaikittisilp, Kenta Iyoki, Shanmugam P. Elangovan, Keiji Itabashi, Tatsuya Okubo
    • Organizer
      Gordon Research Conference on Nanoporous Materials & Their Applications
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Understanding structural distortions in borosilicate, aluminosilicate, and gallosilicate zeolites using in silico structural analysis2017

    • Author(s)
      Koki Muraoka, Watcharop Chaikittisilp, Tatsuya Okubo
    • Organizer
      Gordon Research Conference on Nanoporous Materials & Their Applications
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 分離材料スクリーニングのためのメトロポリス法を用いたin silicoゼオライト原子配列生成法の開発2017

    • Author(s)
      Watcharop Chaikittisilp・村岡恒輝・大久保達也
    • Organizer
      化学工学会東京大会2017
    • Related Report
      2017 Annual Research Report
  • [Presentation] Understanding the Framework Stabilization of Zeolites by Heteroatoms from Energy and Structure Viewpoints2017

    • Author(s)
      Watcharop Chaikittisilp
    • Organizer
      2017 International Conference on Nanospace Materials (ICNM 2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 原料調製手法を工夫した種々の亜鉛含有ゼオライト合成2017

    • Author(s)
      小池夏萌・Chaikittisilp Watcharop・伊與木健太・Shanmugam Palani Elangovan・板橋慶治・大久保達也
    • Organizer
      化学工学会第49回秋季大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 理論計算に基づくゼオライト結晶構造中Al原子位置の予測と制御2017

    • Author(s)
      村岡恒輝・Chaikittisilp Watcharop・大久保達也
    • Organizer
      化学工学会第49回秋季大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] In Silico Structural Analyses of Borosilicate, Aluminosilicate, and Gallosilicate Zeolites Using Effective Tetrahedral Descriptors2017

    • Author(s)
      Koki Muraoka, Tatsuya Okubo, Watcharop Chaikittisilp
    • Organizer
      2017 AIChE Annual Meeting
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Zeolite on Demand: Design and Synthesis of Zeolites with Controlled Crystal Morphology and Location of Substituting Tetrahedral Atoms with the Aid of Theoretical Calculations2017

    • Author(s)
      Watcharop Chaikittisilp, Koki Muraoka, Sye Hoe Keoh, Tatsuya Okubo
    • Organizer
      2017 AIChE Annual Meeting
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Highly Siliceous FAU-Type Zeolite with Spatially-Biased Q4(nAl) Si Speciation Synthesized by an Organic-Free Route2017

    • Author(s)
      Watcharop Chaikittisilp, Koki Muraoka, Matthew D. Oleksiak, Ming-Feng Hsieh, Marlon T. Conato, Atsushi Shimojima, Tatsuya Okubo, Jeffrey D. Rimer
    • Organizer
      第33回ゼオライト研究発表会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 均一ゲルを原料とした有機物を用いないジンコアミノシリケート*BEA、MFI、MOR型ゼオライトの合成2017

    • Author(s)
      小池夏萌・Watcharop Chaikittisilp・伊與木健太・Shanmugam Palani Elangovan・板橋慶治・大久保達也
    • Organizer
      第33回ゼオライト研究発表会
    • Related Report
      2017 Annual Research Report
  • [Presentation] An Energetics Descriptor for Designed Synthesis of Microporous Framework Materials: A Case of Aluminosilicate Zeolites2016

    • Author(s)
      Watcharop Chaikittisilp, Koki Muraoka, Tatsuya Okubo
    • Organizer
      The 2nd Japan-Taiwan Joint Workshop on Nanospace Materials
    • Place of Presentation
      物質・材料研究機構(茨城県つくば市並木)
    • Year and Date
      2016-12-17
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 理論計算支援による有機構造規定剤のゼオライト骨格中Al位置制御能の検討2016

    • Author(s)
      村岡恒輝・Watcharop Chaikittisilp・大久保達也
    • Organizer
      第32回ゼオライト研究発表会
    • Place of Presentation
      タワーホール船堀(東京都江戸川区船堀)
    • Year and Date
      2016-12-01
    • Related Report
      2016 Research-status Report
  • [Presentation] Towards More Complete Energy Landscapes of Zeolites: The Energetics of Zeolites with Comprehensive Ranges of Framework Topologies and Different Substituting Tetrahedral Atoms2016

    • Author(s)
      Watcharop Chaikittisilp, Koki Muraoka, Tatsuya Okubo
    • Organizer
      2016 AIChE (American Institute of Chemical Engineers) Annual Meeting
    • Place of Presentation
      カリフォルニア州サンフランシスコ(米国)
    • Year and Date
      2016-11-13
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Design and Synthesis of IFR-Type Zeolites with Controlled Locations of Framework Aluminum with the Aid of Theoretical Calculation2016

    • Author(s)
      Koki Muraoka, Watcharop Chaikittisilp, Tatsuya Okubo
    • Organizer
      2016 AIChE (American Institute of Chemical Engineers) Annual Meeting
    • Place of Presentation
      カリフォルニア州サンフランシスコ(米国)
    • Year and Date
      2016-11-13
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Toward more comprehensive descriptors of framework stabilization in aluminosilicate zeolites2016

    • Author(s)
      Watcharop Chaikittisilp, Koki Muraoka, Tatsuya Okubo
    • Organizer
      The 12th Japan-Korea Symposium on Materials and Interfaces
    • Place of Presentation
      御殿場高原ホテル(静岡県御殿場市神山)
    • Year and Date
      2016-11-02
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Structure-directing roles of alkali metal cations in the formation of FER-type zeolite2016

    • Author(s)
      Haruki Yoshida, Watcharop Chaikittisilp, Toru Wakihara, Tatsuya Okubo
    • Organizer
      The 12th Japan-Korea Symposium on Materials and Interfaces
    • Place of Presentation
      御殿場高原ホテル(静岡県御殿場市神山)
    • Year and Date
      2016-11-02
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 種々の骨格構造、化学組成、原子位置を有するゼオライトの計算機モデリングによるエネルギー景観2016

    • Author(s)
      村岡恒輝・Watcharop Chaikittisilp・大久保達也
    • Organizer
      化学工学会第48回秋季大会
    • Place of Presentation
      徳島大学(徳島県徳島市南常三島町)
    • Year and Date
      2016-09-06
    • Related Report
      2016 Research-status Report
  • [Presentation] デザイナーゼオライト:計算化学と構造化学に基づくゼオライト骨格中へテロ原子位置の制御2016

    • Author(s)
      Watcharop Chaikittisilp
    • Organizer
      材料化学システム工学討論会2016
    • Place of Presentation
      東京大学(東京都文京区本郷)
    • Year and Date
      2016-08-24
    • Related Report
      2016 Research-status Report
    • Invited

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Published: 2016-04-21   Modified: 2019-03-29  

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