Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 이상욱 | - |
dc.date.accessioned | 2019-11-25T02:20:15Z | - |
dc.date.available | 2019-11-25T02:20:15Z | - |
dc.date.issued | 2017-05 | - |
dc.identifier.citation | RSC ADVANCES, v. 7, no. 43, page. 27033-27039 | en_US |
dc.identifier.issn | 2046-2069 | - |
dc.identifier.uri | https://pubs.rsc.org/en/content/articlelanding/2017/RA/C7RA04115B#!divAbstract | - |
dc.identifier.uri | https://repository.hanyang.ac.kr/handle/20.500.11754/114002 | - |
dc.description.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. | en_US |
dc.description.sponsorship | This research was supported by grants from the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT, and Future Planning (NRF-2015R1C1A1A02036670). | en_US |
dc.language.iso | en_US | en_US |
dc.publisher | ROYAL SOC CHEMISTRY | en_US |
dc.subject | HETEROATOM-DOPED GRAPHENE | en_US |
dc.subject | INITIO MOLECULAR-DYNAMICS | en_US |
dc.subject | TOTAL-ENERGY CALCULATIONS | en_US |
dc.subject | WAVE BASIS-SET | en_US |
dc.subject | HYBRID CATALYST | en_US |
dc.subject | CARBON | en_US |
dc.subject | NITROGEN | en_US |
dc.subject | NANOMATERIALS | en_US |
dc.subject | NANOSHEETS | en_US |
dc.subject | OXIDATION | en_US |
dc.title | Theoretical evaluation of the structure-activity relationship in graphene-based electrocatalysts for hydrogen evolution reactions | en_US |
dc.type | Article | en_US |
dc.relation.no | 43 | - |
dc.relation.volume | 7 | - |
dc.identifier.doi | 10.1039/c7ra04115b | - |
dc.relation.page | 27033-27039 | - |
dc.relation.journal | RSC ADVANCES | - |
dc.contributor.googleauthor | Lee, Chi Ho | - |
dc.contributor.googleauthor | Jun, Byeongsun | - |
dc.contributor.googleauthor | Lee, Sang Uck | - |
dc.relation.code | 2017009490 | - |
dc.sector.campus | S | - |
dc.sector.daehak | GRADUATE SCHOOL[S] | - |
dc.sector.department | DEPARTMENT OF BIONANOTECHNOLOGY | - |
dc.identifier.pid | sulee | - |
dc.identifier.researcherID | J-9027-2014 | - |
dc.identifier.orcid | http://orcid.org/0000-0001-9596-2349 | - |
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