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제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Hydrogen Atom Migration in Graphite

2012년 2월 10일 15시 33분 36초
PHYS.P-285 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 25일 (수요일) 18:00~21:00
저자 및
국혜인, 김대진, 정동현, 최승훈
(주)인실리코텍, Korea
The dynamic behavior of hydrogen atoms adsorbed on graphite surfaces has raised attention since hydrogenation of graphite by spillover mechanism is thought to be a prominent hydrogen storage method. In order to explain the hydrogen spillover into graphite, the hydrogen atom migration mechanism should be investigated thoroughly. It has been theoretically predicted that hydrogen atom migration on the pristine graphene surface is unfavorable due to high kinetic energy barrier. However, hydrogen spillover phenomena have been explored in activated carbon that is containing graphite flakes, a lot of defects, amorphous phase carbon and so on. Therefore, it is needed to investigate more realistic models to find possible migration pathways. To this end, we explored pathways for hydrogen atom migration in graphite and suggest models for hydrogen atom migration. We used the 3x3x3 graphite and investigated the kinetic energy barrier for the hydrogen atom migration in the intralayer, interlayer and the outmost layer of graphite using density functional theory (DFT) method. Hydrogen atom in the outmost graphite layer is more stable than hydrogen atom in the interlayer in our result. However, the kinetic energy barrier of the interlayer or intralayer for hydrogen atom migration is lower than that of outmost layer about 1.7 eV. It shows that if hydrogen atom is introduced in the interlayer of graphite, it is possible for hydrogen atoms to migrate long distances in the interlayer or intralayer of the graphite.