• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Molecular dynamics study on dissociation of carbon source molecules for design of carbon nanotube and graphene without defects

Research Project

Project/Area Number 16K13622
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeMulti-year Fund
Research Field Nanomaterials chemistry
Research InstitutionThe University of Tokyo

Principal Investigator

Shibuta Yasushi  東京大学, 大学院工学系研究科(工学部), 准教授 (90401124)

Co-Investigator(Kenkyū-buntansha) 下條 冬樹  熊本大学, 大学院先端科学研究部(理), 教授 (60253027)
Project Period (FY) 2016-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2017: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2016: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Keywordsナノチューブ・フラーレン / グラフェン / 第一原理分子動力学 / 計算材料科学
Outline of Final Research Achievements

In this study, the dissociation process of ethanol on metal nanoparticles of Ni, Co, Fe and FeCo alloy was investigated by ab initio molecular dynamics simulations for the purpose of the selective synthesis of high quality carbon nanotubes and graphene by controlling the dissociation process of carbon source molecules. We revealed the difference in the preferential dissociation path depending on the elements of catalytic metals. For example, C-C and C-O bonds are preferentially dissociated on Fe and FeCo nanoparticles, respectively.

Report

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

    (4 results)

All 2017 2016

All Journal Article (1 results) (of which Peer Reviewed: 1 results) Presentation (3 results) (of which Int'l Joint Research: 1 results)

  • [Journal Article] Conformation and catalytic activity of nickel-carbon cluster for ethanol dissociation in carbon nanotube synthesis: Ab initio molecular dynamics simulation2017

    • Author(s)
      Fukuhara Satoru、Shimojo Fuyuki、Shibuta Yasushi
    • Journal Title

      Chemical Physics Letters

      Volume: 679 Pages: 164-171

    • DOI

      10.1016/j.cplett.2017.04.086

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Presentation] Fe触媒表面におけるCO分子解離反応の第一原理分子動力学解析2017

    • Author(s)
      福原智・三澤賢明・下條冬樹・澁田靖
    • Organizer
      日本金属学会 2017年秋期講演大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] カーボンナノチューブ生成触媒としてのNi-C微粒子機能評価 - 第一原理分子動力学の視点から -2016

    • Author(s)
      福原智・下條冬樹・澁田靖
    • Organizer
      日本金属学会 2016年秋期大会
    • Place of Presentation
      大阪大学(大阪府・豊中市)
    • Year and Date
      2016-09-20
    • Related Report
      2016 Research-status Report
  • [Presentation] Ab initio molecular dynamics study of dissociation of ethanol on nickel carbon cluster in metal-catalyzed growth of carbon nanotubes2016

    • Author(s)
      S. Fukuhara, F. Shimojo, Y. Shibuta
    • Organizer
      NT16
    • Place of Presentation
      Vienna (Austria)
    • Year and Date
      2016-08-07
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research

URL: 

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

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi