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제117회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Theoretical Considerations of Doped Graphene as Catalysts for Hydrogen Evolution Reaction

2016년 2월 18일 17시 07분 00초
MAT.P-438 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 21일 (목요일) 11:00~12:30
저자 및
이치호, 이상욱1,*
한양대학교 바이오나노공학과, Korea
1한양대학교 응용화학과, Korea
Hydrogen evolution reaction (HER) can provide a sustainable energy supply via electrocatalytic reduction of water to molecular hydrogen, but its commercial application is disadvantaged by the use of expensive platinum catalysts. Therefore, all alternatives to platinum have been investigated based on nonprecious 3d transition metals, such as Mo, Fe, Co, Ni, and their derivatives. In addition, recently, it has been reported that high HER activity comparable to the best Pt-free HER catalyst, 2D MoS2, can be achieved by nitrogen and sulfur co-doping to graphene and by coupling nitrogen-doped graphene with graphitic-carbon nitride (g-C3N4). In these graphene-based metal-free electrocatalysts, the chemical dopants and geometric lattice defects of the graphene plays the fundamental role in the superior HER catalysis. The effects of various dopants have been studied either experimentally or theoretically. In all the available experimental reports, the dopant atoms are randomly distributed in the graphene sheets. However, theoretical investigations have suggested that periodically arranged dopants may bring about interesting new properties. So, we have investigated the relation between topology and HER activity of periodically doped graphene with various dopants, such as B, N, Si, P, and S. And we compared the doping effect of the second raw elements (B and N) and third raw elements (Si, P and S) in periodic table. Our results revealed that the doped graphene can show an interesting physical regularity, which can be described by a simple 3N rule: a doped graphene gives outstanding HER activity with sustained metallic property when its primitive cell is 3N × 3N (N is an integer). And we found that the third raw elements provides higher HER activity induced by out-of-plane deformation of graphene compared to the second raw elements keeping planar structure of graphene.