dc.citation.conferencePlace |
KO |
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dc.citation.conferencePlace |
Daejeon |
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dc.citation.number |
2 |
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dc.citation.startPage |
2170 |
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dc.citation.title |
한국화학공학회 2016년도 가을총회 |
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dc.citation.volume |
22 |
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dc.contributor.author |
Lee, Tae Kyung |
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dc.contributor.author |
Wong, Kester W. J. |
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dc.contributor.author |
Kwak, Sang Kyu |
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dc.date.accessioned |
2023-12-19T20:06:22Z |
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dc.date.available |
2023-12-19T20:06:22Z |
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dc.date.created |
2017-01-06 |
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dc.date.issued |
2016-10-21 |
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dc.description.abstract |
In this theoretical study, we elucidated overall reaction scheme of graphene hydrogenation using Birch-type reaction by predicting energetically favorable configurations of Li, NH3 and t-BuOH on copper substrate. Li played a crucial role for the graphene hydrogenation; in addition to reducing graphene, Li+ ion weakened the binding energy between H and O atoms in OH group. More importantly, Li+ ion made the reaction thermodynamically and kinetically favorable by reducing the heat of reaction (i.e. 3Li+ → exothermic reaction) and energy barrier. We found that the boat-type configuration of graphene was more favorably formed on Cu substrate because of less repulsive interaction exerted on H atom in OH group with help of neighborly chemisorbed H atom and Li+ ion. Also, the formation energy result confirmed that the boat-type was always more favorable due to unpaired electrons of carbon atoms. Thus, based on this thermodynamic analysis, we conjecture that fully hydrogenated graphene of boat-type configuration on Cu substrate can be synthesized through the Birch reduction reaction. |
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dc.identifier.bibliographicCitation |
한국화학공학회 2016년도 가을총회, v.22, no.2, pp.2170 |
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dc.identifier.uri |
https://scholarworks.unist.ac.kr/handle/201301/40165 |
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dc.language |
영어 |
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dc.publisher |
한국화학공학회 |
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dc.title |
Theoretical study on graphene hydrogenation via Birch reduction : Chair vs Boat-type configuration |
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dc.type |
Conference Paper |
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dc.date.conferenceDate |
2016-10-19 |
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