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dc.contributor.author정용재-
dc.date.accessioned2016-09-20T07:42:33Z-
dc.date.available2016-09-20T07:42:33Z-
dc.date.issued2015-03-
dc.identifier.citationJOURNAL OF POWER SOURCES, v. 277, Page. 222-227en_US
dc.identifier.issn0378-7753-
dc.identifier.issn1873-2755-
dc.identifier.urihttp://www.sciencedirect.com/science/article/pii/S0378775314020382-
dc.identifier.urihttp://hdl.handle.net/20.500.11754/23237-
dc.description.abstractThe cell performance of lithium oxygen batteries using nitrogen doped graphene as a catalytic cathode has been validated in recent research, but the cathode reaction mechanism of lithium and oxygen still remains unclear. Since the oxygen reduction reaction (ORR) mechanism by ionic lithium and catalytic surface is predicted to be distinct for different defective sites such as graphitic, pyridinic, and pyrrolic, it is necessary to observe the behavior of ionic lithium and oxygen gas at each defective site in nitrogen doped graphene. In this study, density functional theory (DFT) calculations are adopted to analyze at an atomic scale how effectively each defective site acts as a catalytic cathode. Interestingly, unlike pyridinic or pyrrolic N is known to be the most effective catalytic site for ORR in fuel cells. Among the other defective sites, it is found that the graphitic N site is the most effective catalytic media activating ORR by ionic lithium in lithium-oxygen batteries due to the electron accepting the reaction of Li-O formation by the graphitic N site. (C) 2014 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipThis research was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (2013R1A1A2A10064432).en_US
dc.language.isoenen_US
dc.publisherELSEVIER SCIENCE BVen_US
dc.subjectNitrogenen_US
dc.subjectDefecten_US
dc.subjectGrapheneen_US
dc.subjectLithium–oxygenen_US
dc.subjectOxygen reduction reactionen_US
dc.subjectDensity functional theoryen_US
dc.titleEffective catalytic media using graphitic nitrogen-doped site in graphene for a non-aqueous Li-O2 battery: A density functional theory studyen_US
dc.typeArticleen_US
dc.relation.volume277-
dc.identifier.doi10.1016/j.jpowsour.2014.12.021-
dc.relation.page222-227-
dc.relation.journalJOURNAL OF POWER SOURCES-
dc.contributor.googleauthorYun, Kyung-Han-
dc.contributor.googleauthorHwang, Yubin-
dc.contributor.googleauthorChung, Yong-Chae-
dc.relation.code2015001360-
dc.sector.campusS-
dc.sector.daehakCOLLEGE OF ENGINEERING[S]-
dc.sector.departmentDIVISION OF MATERIALS SCIENCE AND ENGINEERING-
dc.identifier.pidyongchae-
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COLLEGE OF ENGINEERING[S](공과대학) > MATERIALS SCIENCE AND ENGINEERING(신소재공학부) > Articles
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