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Fundamental Physics of Solid-Liquid Interface Reactions for Graphite intercalation of Lithium

Research Project

Project/Area Number 26390060
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Thin film/Surface and interfacial physical properties
Research InstitutionUniversity of Tsukuba

Principal Investigator

KAWAI Takazumi  筑波大学, 数理物質系, 准教授 (30455571)

Co-Investigator(Kenkyū-buntansha) 岡田 晋  筑波大学, 数理物質系, 教授 (70302388)
Project Period (FY) 2014-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2016: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2014: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Keywords固液界面反応 / リチウムイオン電池 / グラファイトインターカレーション
Outline of Final Research Achievements

The atomic structure of graphite edges for Li ion battery anode is considered to affect the capacity and charge/discharge rate. In this study, we found that oxidized graphite edge is negatively charged and accumulate the positively charged solvated-lithium atom near the edge of graphite, which enhance the rapid charge/discharge. Although the negatively charged edges may trap a Li ion at the edge, the trapped structure do not affect the diffusion of other Li atoms. Furthermore, even small vacancy defects, which extract a 6 membered ring from graphite, can allow the Li ion to go through. The diffusion of Li from one layer to adjacent layers would enhance the diffusion of Li ion, and then, charge/discharge rate.

Report

(4 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Research-status Report
  • 2014 Research-status Report
  • Research Products

    (29 results)

All 2017 2016 2015 2014

All Journal Article (20 results) (of which Peer Reviewed: 20 results,  Acknowledgement Compliant: 14 results) Presentation (9 results) (of which Int'l Joint Research: 7 results)

  • [Journal Article] Li atom adsorption on graphene with various defects for large- capacity Li ion batteries: First-principles calculations2017

    • Author(s)
      Kento Shiota and Takazumi Kawai
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 印刷中

    • NAID

      210000147874

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Influence of the Defects on the Electronic Structures of Bilayer Graphene2016

    • Author(s)
      Ken Kishimoto and Susumu Okada
    • Journal Title

      Surface Science

      Volume: 644 Pages: 18-23

    • DOI

      10.1016/j.susc.2015.08.036

    • NAID

      120007129844

    • Related Report
      2016 Annual Research Report 2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] `Energetics and electronic structures of graphene nanoribbons under a lateral electric field2016

    • Author(s)
      Ayaka Yamanaka and Susumu Okada
    • Journal Title

      Carbon

      Volume: 96 Pages: 351-361

    • DOI

      10.1016/j.carbon.2015.09.054

    • Related Report
      2016 Annual Research Report 2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Influence of electric field on electronic states of graphene nanoribbons under a FET structure2016

    • Author(s)
      Ayaka Yamanaka and Susumu Okada
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 55 Issue: 3 Pages: 035101-035101

    • DOI

      10.7567/jjap.55.035101

    • NAID

      120007129636

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Geometric and electronic structures of corannulene polymers: Ultra narrow graphene ribbons with corrugation and topological defects2016

    • Author(s)
      Kohei Narita and Susumu Okada
    • Journal Title

      Chemical Physics Letters

      Volume: 650 Pages: 76-81

    • DOI

      10.1016/j.cplett.2016.02.075

    • NAID

      120007135460

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Electron-state tuning of bilayer graphene by defects2016

    • Author(s)
      Ken Kishimoto and Susumu Okada
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 55 Issue: 6S1 Pages: 06GF06-06GF06

    • DOI

      10.7567/jjap.55.06gf06

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Electronic structure modulation of graphene edges by chemical functionalization2016

    • Author(s)
      Remi Taira, Ayaka Yamanaka, and Susumu Okada
    • Journal Title

      Applied Physics Express

      Volume: 9 Issue: 11 Pages: 115102-115102

    • DOI

      10.7567/apex.9.115102

    • NAID

      120007129279

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Electronic structures of Decamethyl C60 under an Electric Field2015

    • Author(s)
      Kohei Narita and Susumu Okada
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 54 Issue: 6S1 Pages: 06FF09-06FF09

    • DOI

      10.7567/jjap.54.06ff09

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Nano-Saturn: Theoretical Design of New C60 Inclusion Compounds2015

    • Author(s)
      S. Kigure and S. Okada
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 54 Issue: 6S1 Pages: 06FF01-06FF01

    • DOI

      10.7567/jjap.54.06ff01

    • NAID

      210000145225

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Geometric and Electronic Structures of Polymerized C32 Fullerenes: Electronic Structure Tuning by Fullerene and Carbon Nanotube Filling2015

    • Author(s)
      Mina Maruyama and Susumu Okada
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 54 Issue: 6S1 Pages: 06FF02-06FF02

    • DOI

      10.7567/jjap.54.06ff02

    • NAID

      210000145226

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Threshold voltage variation for charge accumulation in carbon nanotube owing to monatomic defect arrangement2015

    • Author(s)
      U Ishiyama, Nguyen Thanh Cuong, and Susumu Okada
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 54 Issue: 6S1 Pages: 06FF04-06FF04

    • DOI

      10.7567/jjap.54.06ff04

    • NAID

      210000145228

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Nano-Saturn: Energetics of the Inclusion Process of C60 into Cyclohexabiphenylene2015

    • Author(s)
      Shota Kigure, Haruka Omachi, Hisanori Shinohara, Susumu Okada
    • Journal Title

      J. Phys. Chem. C

      Volume: 119 Issue: 16 Pages: 8931-8936

    • DOI

      10.1021/acs.jpcc.5b00449

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Geometric and electronic structures of two-dimensional networks of fused C_{36} fullerenes2015

    • Author(s)
      Mina Maruyama, Nguyen Thanh Cuong, and Susumu Okada
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 84 Issue: 8 Pages: 084706-084706

    • DOI

      10.7566/jpsj.84.084706

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Energetics and electronic structures of polymerized cyclobutadiene2014

    • Author(s)
      Mina Maruyama, Kyoko Nakada, and Susumu Okada
    • Journal Title

      Japanese J. Appl. Phys.

      Volume: 53 Issue: 3 Pages: 035103-035103

    • DOI

      10.7567/jjap.53.035103

    • NAID

      210000143435

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Nanoporous Carbon Tubes from Fullerene Crystals as the pi-Electron Carbon Source2014

    • Author(s)
      Lok Kumar Shrestha, Rekha Goswami Shrestha, Yusuke Yamauchi, Jonathan P. Hill, Toshiyuki Nishimura, Kun'ichi Miyazawa, Katsunori Wakabayashi, Takazumi Kawai, Susumu Okada, and Katsuhiko Ariga
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 53 Issue: 3 Pages: 951-955

    • DOI

      10.1002/anie.201408856

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Two-dimensional sp2 Carbon Networks of Fused Pentagons2014

    • Author(s)
      Mina Maruyama and Susumu Okada
    • Journal Title

      Japanese J. Appl. Phys.

      Volume: 53 Issue: 6S Pages: 06JD02-06JD02

    • DOI

      10.7567/jjap.53.06jd02

    • NAID

      210000144078

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Structural Dependence of Electronic Properties of Graphene Nanoribbons on an Electric Field2014

    • Author(s)
      Ayaka Yamanaka and Susumu Okada
    • Journal Title

      Japanese J. Appl. Phys.

      Volume: 53 Issue: 6S Pages: 06JD05-06JD05

    • DOI

      10.7567/jjap.53.06jd05

    • NAID

      210000144081

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Energetics and Electronic Structures of C60 Included in [n]Cyclacene Molecules: Dynamical and Electronic Properties of C602014

    • Author(s)
      Shota Kigure and Susumu Okada
    • Journal Title

      Japanese J. Appl. Phys.

      Volume: 53 Issue: 6S Pages: 06JD06-06JD06

    • DOI

      10.7567/jjap.53.06jd06

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Electronic and Geometric Structures of Carbon Nanotubes Encapsulating Polycyclic Aromatic Hydrocarbon Molecules2014

    • Author(s)
      Shota Kigure, Yoko Iizumi, Toshiya Okazaki, and Susumu Okada
    • Journal Title

      J. Phys. Soc. Japan

      Volume: 83 Issue: 12 Pages: 124709-124709

    • DOI

      10.7566/jpsj.83.124709

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Electron injection into nearly free electron states of graphene nanoribbons under a lateral electric field2014

    • Author(s)
      Ayaka Yamanaka and Susumu Okada
    • Journal Title

      Applied Physics Express

      Volume: 7 Pages: 125103-125103

    • NAID

      210000137338

    • Related Report
      2014 Research-status Report
    • Peer Reviewed
  • [Presentation] リチウムイオン電池グラフェン負極における様々な欠陥とリチウム原子の相互作用に関する第一原理電子状態計算2017

    • Author(s)
      塩田健斗, 河合孝純
    • Organizer
      日本物理学会
    • Place of Presentation
      大阪大学豊中キャンパス, 大阪府, 豊中市
    • Year and Date
      2017-03-17
    • Related Report
      2016 Annual Research Report
  • [Presentation] Adsorption Energy Shifts for Li Adatom on Graphene with Various Defect Structures: Ab Initio Calculations2016

    • Author(s)
      Kento Shiota and Takazumi Kawai
    • Organizer
      CNT25
    • Place of Presentation
      Tokyo Institute of Technology, Meguro, Tokyo
    • Year and Date
      2016-11-15
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Ab Initio Study on Li Intercalation with Edge Oxidized Graphite for Atomistic Understanding of Li Ion Battery2016

    • Author(s)
      Takazumi Kawai, Susumu Okada, and Minoru Otani
    • Organizer
      CNT25
    • Place of Presentation
      Tokyo Institute of Technology, Meguro, Tokyo
    • Year and Date
      2016-11-15
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Li atom Adsorption on Graphene with Various Defects for Large-Capacity Li Ion Batteries: First-Principles Calculations2016

    • Author(s)
      Kento Shiota and Takazumi Kawai
    • Organizer
      29th International Microprocesses and Nanotechnology Conference
    • Place of Presentation
      ANA Crowne Plaza Kyoto, 京都府,京都市
    • Year and Date
      2016-11-08
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Diffusion of Li atom from a Solvated State to interlayer of Graphite through Carbonylic Edge Termination for Fast Charge/Discharge of Li Ion Battery: First-Principles Calculations2016

    • Author(s)
      Takazumi Kawai, Susumu Okada, and Minoru Otani
    • Organizer
      29th International Microprocesses and Nanotechnology Conference
    • Place of Presentation
      ANA Crowne Plaza Kyoto, 京都府,京都市
    • Year and Date
      2016-11-08
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Li Intercalation from Solvated State to Graphite with Oxidized Edge of Li-Ion-Battery Anode: First-Principles Calculations2016

    • Author(s)
      Takazumi Kawai, Susumu Okada, and Minoru Otani
    • Organizer
      Int Conf on Solid State Devices & Materials (SSDM)
    • Place of Presentation
      International Congress Center, Tsukuba, Ibaraki
    • Year and Date
      2016-09-26
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] First-Principles Calculations for Desolvation of Li(EC)4 at the Graphite Edge with Hydrogen/Carbonylic Terminations2015

    • Author(s)
      Takazumi Kawai, Susumu Okada, Minoru Otani
    • Organizer
      MNC2015
    • Place of Presentation
      Toyama International Conference Center, Toyama
    • Year and Date
      2015-11-10
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] First-Principles Calculations for Diffusion Mechanism of Li atom2015

    • Author(s)
      Takazumi Kawai and Susumu Okada, Minoru Otani
    • Organizer
      SSDM2015
    • Place of Presentation
      Sapporo Convention Center, Sapporo, Hokkaido
    • Year and Date
      2015-09-28
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Ab Initio Calculations for Li+ Solvation in Ethylene Carbonate near the Graphite Edges with Hydrogen/Oxygen Terminations2014

    • Author(s)
      Takazumi Kawai and Susumu Okada
    • Organizer
      2014 International Conference on Solid State Devices and Materials
    • Place of Presentation
      つくば国際会議場 (つくば市)
    • Year and Date
      2014-09-08 – 2014-09-11
    • Related Report
      2014 Research-status Report

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Published: 2014-04-04   Modified: 2018-03-22  

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