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곽상규

Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
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dc.citation.conferencePlace KO -
dc.citation.conferencePlace Jeju -
dc.citation.endPage 1139 -
dc.citation.number 1 -
dc.citation.startPage 1139 -
dc.citation.title 한국화학공학회 봄총회 -
dc.citation.volume 21 -
dc.contributor.author Kwak, Sang Kyu -
dc.contributor.author Shin, Byungsoo -
dc.contributor.author Kang, Jungwon -
dc.date.accessioned 2023-12-19T22:37:37Z -
dc.date.available 2023-12-19T22:37:37Z -
dc.date.created 2016-01-04 -
dc.date.issued 2015-04-23 -
dc.description.abstract The carbazole derivatives such as 9-ethylcarbazole have been studied as a potential hydrogen storage candidate. It is found that these materials can store hydrogen under moderate-to-ambient conditions in liquid state so that the transportation of hydrogen would be convenient. Besides, the reversibility of hydro/dehydrogenation is much better than the existing solid type of hydrogen storage carriers. However, the major problem for carbazole derivatives which contain ethyl and acetyl group is the cleavage between functional group and carbazole. Therefore, the hydrogen carrier must be regenerated cyclically, which lead to an increase in operational cost. In this work, the Density Functional Theory calculations are performed to understand the dehydrogenation reaction mechanism and decomposition of 9-ethy/acetylcarbazole on Pd(111). The secondary alcohol hydrogenated acetyl group distort the hydrogenated form of 9-acetylcarbazole on Pd(111), which lead to reducing activation energy. With respect to decomposition of functional group, 9-ethylcarbazole is slightly more stable than 9-acetylcarbazole. These results suggest the direction of molecular design for hydrogen storage materials. -
dc.identifier.bibliographicCitation 한국화학공학회 봄총회, v.21, no.1, pp.1139 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/42130 -
dc.identifier.url https://www.cheric.org/research/tech/proceedings/view.php?seq=124713&page=2&proceedingssearch=%EA%B3%BD%EC%83%81%EA%B7%9C -
dc.language 영어 -
dc.publisher 한국화학공학회 -
dc.title DFT study of carbazole derivatives dehydrogenation on Pd(111) catalyst -
dc.type Conference Paper -
dc.date.conferenceDate 2015-04-22 -

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