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Park, Noejung
Computational Physics & Electronic Structure Lab.
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dc.citation.endPage 6240 -
dc.citation.number 14 -
dc.citation.startPage 6234 -
dc.citation.title INTERNATIONAL JOURNAL OF HYDROGEN ENERGY -
dc.citation.volume 38 -
dc.contributor.author Kim, Daejin -
dc.contributor.author Jung, Dong Hyun -
dc.contributor.author Guk, Hyein -
dc.contributor.author Han, Sang Soo -
dc.contributor.author Park, Noejung -
dc.contributor.author Choi, Kihang -
dc.contributor.author Choi, Seung-Hoon -
dc.date.accessioned 2023-12-22T04:06:58Z -
dc.date.available 2023-12-22T04:06:58Z -
dc.date.created 2013-07-05 -
dc.date.issued 2013-05 -
dc.description.abstract We introduce a new covalent organic polyhedron (COP) containing porphyrinyl groups. The porphyrin based COP (PCOP) is designed by modeling and simulation using 6 tetraaldehyde molecules and 8 triamine molecules combined by 24 imine bonds. Probable molecular crystal structures of the modeled PCOP are suggested by the simulated annealing Monte Carlo simulation method. We found that the predicted crystal structures show large surface areas up to over 6000 m(2)/g and the surface area depends on how to pack PCOP molecules and the resulting pore structure. Grand canonical Monte Carlo simulations predict the hydrogen uptakes of these polymorphs of PCOP and the values are from 98 to 262 mg/g for gravimetric uptake and from 45 to 50 kg/m(3) for volumetric uptake at 77 K. Hydrogen uptakes of PCOP crystals are comparable to the best records of metal-organic frameworks (164.1 mg/g for NU-100 and 176 mg/g for MOF-210 at 77 K). Hence, PCOP is expected to be applicable to hydrogen storage. -
dc.identifier.bibliographicCitation INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v.38, no.14, pp.6234 - 6240 -
dc.identifier.doi 10.1016/j.ijhydene.2013.01.054 -
dc.identifier.issn 0360-3199 -
dc.identifier.scopusid 2-s2.0-84876696310 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/3470 -
dc.identifier.url http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84876696310 -
dc.identifier.wosid 000319232500089 -
dc.language 영어 -
dc.publisher PERGAMON-ELSEVIER SCIENCE LTD -
dc.title Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage -
dc.type Article -
dc.relation.journalWebOfScienceCategory Chemistry, Physical; Electrochemistry; Energy & Fuels -
dc.relation.journalResearchArea Chemistry; Electrochemistry; Energy & Fuels -
dc.description.journalRegisteredClass scie -
dc.description.journalRegisteredClass scopus -
dc.subject.keywordAuthor Schiff base -
dc.subject.keywordAuthor Hydrogen storage -
dc.subject.keywordAuthor Porphyrin -
dc.subject.keywordAuthor Covalent-organic polyhedra -
dc.subject.keywordAuthor Density functional theory -
dc.subject.keywordAuthor Monte Carlo simulation -
dc.subject.keywordPlus FRAMEWORKS -
dc.subject.keywordPlus MOLECULES -
dc.subject.keywordPlus ADSORPTION -
dc.subject.keywordPlus SIMULATION -
dc.subject.keywordPlus CAGES -

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