Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 정용재 | - |
dc.date.accessioned | 2018-03-09T04:44:02Z | - |
dc.date.available | 2018-03-09T04:44:02Z | - |
dc.date.issued | 2013-04 | - |
dc.identifier.citation | International Journal of Hydrogen Energy, April 2013, 38(11), P.4611-4617 | en_US |
dc.identifier.issn | 0360-3199 | - |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S0360319913003121?via%3Dihub | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11754/44097 | - |
dc.description.abstract | As a candidate for hydrogen storage medium, Li decorated graphene with experimentally realizable nitrogen defects was investigated for geometric stability and hydrogen capacity using density functional theory (DFT) calculations. Among the three types of defective structures, it is expected that Li metal atoms are well dispersed on the graphene sheets with pyridinic and pyrrolic defects without clustering as the bond strength of Li on pyridinic and pyrrolic N-doped graphene layers is higher than the cohesive energy of the Li metal bulk. The two stable structures were found to exhibit hydrogen uptake ability up to three H-2 per Li atom. The binding energies of the hydrogen molecules for these structures were in the range of 0.12-0.20 eV/H-2. These results demonstrate that a Li/N-doped graphene system could be used as a hydrogen storage material. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. | en_US |
dc.description.sponsorship | This work was supported by a National Research Foundation (NRF) grant funded by the Korea government (MEST) (No. 2011-0016945) and Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (No. 2011-0026175). | en_US |
dc.language.iso | en | en_US |
dc.publisher | Elsevier Science B.V., Amsterdam. | en_US |
dc.subject | Hydrogen storage | en_US |
dc.subject | N-doped graphene | en_US |
dc.subject | Density functional theory | en_US |
dc.subject | Ab initio | en_US |
dc.title | Effect of nitrogen induced defects in Li dispersed graphene on hydrogen storage | en_US |
dc.type | Article | en_US |
dc.relation.no | 11 | - |
dc.relation.volume | 38 | - |
dc.identifier.doi | 10.1016/j.ijhydene.2013.01.180 | - |
dc.relation.page | 4611-4617 | - |
dc.relation.journal | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | - |
dc.contributor.googleauthor | Lee, Sangho | - |
dc.contributor.googleauthor | Lee, Minho | - |
dc.contributor.googleauthor | Choi, Heechae | - |
dc.contributor.googleauthor | Yoo, Dong Su | - |
dc.contributor.googleauthor | Chung, Yong-Chae | - |
dc.contributor.googleauthor | 이상호 | - |
dc.contributor.googleauthor | 이민호 | - |
dc.contributor.googleauthor | 최희채 | - |
dc.contributor.googleauthor | 유동수 | - |
dc.contributor.googleauthor | 정용재 | - |
dc.relation.code | 2013010336 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF ENGINEERING[S] | - |
dc.sector.department | DIVISION OF MATERIALS SCIENCE AND ENGINEERING | - |
dc.identifier.pid | yongchae | - |
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