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Theoretical evaluation of the structure-activity relationship in graphene-based electrocatalysts for hydrogen evolution reactions

Title
Theoretical evaluation of the structure-activity relationship in graphene-based electrocatalysts for hydrogen evolution reactions
Author
이상욱
Keywords
HETEROATOM-DOPED GRAPHENE; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; HYBRID CATALYST; CARBON; NITROGEN; NANOMATERIALS; NANOSHEETS; OXIDATION
Issue Date
2017-05
Publisher
ROYAL SOC CHEMISTRY
Citation
RSC ADVANCES, v. 7, no. 43, page. 27033-27039
Abstract
We systematically analyzed the relationship between structure and electrocatalytic activity of heteroatomdoped graphenes (GXs, where G and X represent graphene and the heteroatom dopant) for the hydrogen evolution reaction (HER). We compared the doping effects on the electronic structure and HER activity with the second row elements (B and N) and third row elements (Si, P and S) in the periodic table. In this work, we present evidence that structural deformation and periodic lattice defects play a fundamental role in the HER activity of GXs by adjusting the electronic properties of graphene. We found that graphene doped with third row elements has higher HER activity with out-of-plane structural deformation compared to graphene doped with second row elements, in which graphene tends to maintain its planar structure. In addition, the third row element-doped graphenes (GSi, GP and GS) show an interesting physical regularity described by a simple 3N rule: GXs provide outstanding HER activity with a sustained metallic property when its primitive cell size is a 3N x 3N (N is integral) multiple of that of pure graphene. Therefore, we discuss how a comprehensive understanding of the structure-activity relationship can explain the behavior of new electrocatalytic materials.
URI
https://pubs.rsc.org/en/content/articlelanding/2017/RA/C7RA04115B#!divAbstracthttps://repository.hanyang.ac.kr/handle/20.500.11754/114002
ISSN
2046-2069
DOI
10.1039/c7ra04115b
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GRADUATE SCHOOL[S](대학원) > BIONANOTECHNOLOGY(바이오나노학과) > Articles
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