Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage
DC Field | Value | Language |
---|---|---|
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 | 2021-09-06T01:37:54Z | - |
dc.date.available | 2021-09-06T01:37:54Z | - |
dc.date.created | 2021-06-18 | - |
dc.date.issued | 2013-05-10 | - |
dc.identifier.issn | 0360-3199 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/103236 | - |
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. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | - |
dc.subject | FRAMEWORKS | - |
dc.subject | MOLECULES | - |
dc.subject | ADSORPTION | - |
dc.subject | SIMULATION | - |
dc.subject | CAGES | - |
dc.title | Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Choi, Kihang | - |
dc.identifier.doi | 10.1016/j.ijhydene.2013.01.054 | - |
dc.identifier.scopusid | 2-s2.0-84876696310 | - |
dc.identifier.wosid | 000319232500089 | - |
dc.identifier.bibliographicCitation | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v.38, no.14, pp.6234 - 6240 | - |
dc.relation.isPartOf | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | - |
dc.citation.title | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | - |
dc.citation.volume | 38 | - |
dc.citation.number | 14 | - |
dc.citation.startPage | 6234 | - |
dc.citation.endPage | 6240 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Electrochemistry | - |
dc.relation.journalResearchArea | Energy & Fuels | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Electrochemistry | - |
dc.relation.journalWebOfScienceCategory | Energy & Fuels | - |
dc.subject.keywordPlus | FRAMEWORKS | - |
dc.subject.keywordPlus | MOLECULES | - |
dc.subject.keywordPlus | ADSORPTION | - |
dc.subject.keywordPlus | SIMULATION | - |
dc.subject.keywordPlus | CAGES | - |
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 | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
(02841) 서울특별시 성북구 안암로 14502-3290-1114
COPYRIGHT © 2021 Korea University. All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.