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Density Functional Theory Study of Li Storage and Pathways at Graphene Edges

밀도범함수이론을 이용한 그래핀 나노 구조 가장자리에서의 리튬 이온 저장 및 이동경로 연구

  • Lee, Ji Hee (School of Chemical Engineering, Pusan National University) ;
  • Kwon, Sung Hyun (School of Chemical Engineering, Pusan National University) ;
  • Pham, Nguyet N.T. (School of Chemical Engineering, Pusan National University) ;
  • Kang, Haisu (Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign) ;
  • Lee, Ji Hye (Department of Organic Material Science and Engineering, Pusan National University) ;
  • Lee, Seung Geol (School of Chemical Engineering, Pusan National University)
  • 이지희 (부산대학교 응용화학공학부) ;
  • 권성현 (부산대학교 응용화학공학부) ;
  • 팜 티 누 구옛 (부산대학교 응용화학공학부) ;
  • 강혜수 (일리노이대학교 화공생명공학과) ;
  • 이지혜 (부산대학교 유기소재시스템공학과) ;
  • 이승걸 (부산대학교 응용화학공학부)
  • Received : 2022.07.18
  • Accepted : 2022.08.24
  • Published : 2022.08.31
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Abstract

Graphene is widely used as an active material in various energy storage devices owing to its high mechanical strength, thermal transfer characteristics, electron transport property, electric conductivity, and large specific surface area. In this study, the storage and pathway of Li considering two types of graphene edge nanostructures were investigated via density functional theory (DFT) calculations. Because the graphene edge is typically divided into an armchair edge and a zigzag edge, the armchair and zigzag graphene edge models are constructed at the atomic level to investigate the effects of the graphene edge on the binding energy, diffusion pathway, and charge transfer from Li to the graphene plane using DFT.

Keywords

Acknowledgement

이 과제는 부산대학교 기본연구지원사업(2년)에 의하여 연구되었음.

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