November 03 (Friday)
멀티스케일 해석과 설계(I)
Oral,
제15발표장(402B호),
09:50~10:50
  • Chair :
  •  엄길호(성균관대)
Fr15B-4
09:50~10:50

제일원리계산을 이용한 금속이 도핑 된 그래핀의 수소 흡착에너지 비교

이정하(중앙대학교), 문장혁(금오공과대학교), 양승화(중앙대학교)
Although single-layered graphene has high thermal and electrical conductivity and elastic modulus, its hydrogen adsorption ability is not promising to be used in solid state hydrogen storage systems. In this study, we doped metal atoms on single graphene sheet to improve the hydrogen storage ability. Al, Li, Ni, Mg, Ti metal atoms are considered and three structural positions (Bridge, Hole, Top) on graphene are tested to derive Fermi Energy. Both Generalized Gradient Approximation as parametrized by Perdew, Burke, and Ernzerfhof(GGA-PBE) and Localized Density Approximation(LDA) are used in DFT simulations for the exchange correlation functional to calculate the doping energy between graphene and metal atoms. Finally, hydrogen adsorption ability at each positions of doped graphene and pristine graphene are compared by hydrogen adsorption energy.
Keywords : Ab-initio Calculation(제일원리계산), Hydrogen storage(수소저장), Graphene(그래핀), Metal Doping(금속 도핑)
Paper : Fr15B-4.pdf

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