Theoretical studies on pillared covalent organic frameworks for a hydrogen storage material

Daejin Kim; Dong Hyun Dong; Seung Hoon Choi; Jaheon Kim; Kihang Choi

doi:10.3938/jkps.52.1255

Theoretical studies on pillared covalent organic frameworks for a hydrogen storage material

Daejin Kim, Dong Hyun Dong, Seung Hoon Choi, Jaheon Kim, Kihang Choi

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

Pillared covalent organic frameworks (PCOFs) have been studied with density functional theory (DFT) calculations. Based on the covalent organic framework-1 (COF-1) structure, one of the COFs synthesized by using the condensation reactions of phenyl diboronic acid {C₆H₄[B(OH) ₂]₂}, we inserted pillar molecules between the organic layers to improve the physisorption ability for hydrogen molecules. Pyridine, pyrazine and 1,4-diaza-bicyclo[2.2.2]octane (DABCO) could be considered as the candidates for the pillar molecules and pyridine wad used as the pillar in this study. The binding sites and the orientations of the pillar molecules were investigated on cluster models of COFs. From the calculations, we observed puckering in the cluster model of the COF, which were caused by binding of pyridine molecules.

Original language	English
Pages (from-to)	1255-1258
Number of pages	4
Journal	Journal of the Korean Physical Society
Volume	52
Issue number	4 PART 1
DOIs	https://doi.org/10.3938/jkps.52.1255
Publication status	Published - 2008 Apr

Keywords

Covalent organic frameworks
Density functional theory
Hydrogen storage
Pillar
Vibrational frequency analysis

ASJC Scopus subject areas

General Physics and Astronomy

Access to Document

10.3938/jkps.52.1255

Cite this

@article{e65d97ddb7144f818bbc3bda6a1b1b60,

title = "Theoretical studies on pillared covalent organic frameworks for a hydrogen storage material",

abstract = "Pillared covalent organic frameworks (PCOFs) have been studied with density functional theory (DFT) calculations. Based on the covalent organic framework-1 (COF-1) structure, one of the COFs synthesized by using the condensation reactions of phenyl diboronic acid {C6H4[B(OH) 2]2}, we inserted pillar molecules between the organic layers to improve the physisorption ability for hydrogen molecules. Pyridine, pyrazine and 1,4-diaza-bicyclo[2.2.2]octane (DABCO) could be considered as the candidates for the pillar molecules and pyridine wad used as the pillar in this study. The binding sites and the orientations of the pillar molecules were investigated on cluster models of COFs. From the calculations, we observed puckering in the cluster model of the COF, which were caused by binding of pyridine molecules.",

keywords = "Covalent organic frameworks, Density functional theory, Hydrogen storage, Pillar, Vibrational frequency analysis",

author = "Daejin Kim and Dong, {Dong Hyun} and Choi, {Seung Hoon} and Jaheon Kim and Kihang Choi",

year = "2008",

month = apr,

doi = "10.3938/jkps.52.1255",

language = "English",

volume = "52",

pages = "1255--1258",

journal = "Journal of the Korean Physical Society",

issn = "0374-4884",

publisher = "Korean Physical Society",

number = "4 PART 1",

}

TY - JOUR

T1 - Theoretical studies on pillared covalent organic frameworks for a hydrogen storage material

AU - Kim, Daejin

AU - Dong, Dong Hyun

AU - Choi, Seung Hoon

AU - Kim, Jaheon

AU - Choi, Kihang

PY - 2008/4

Y1 - 2008/4

N2 - Pillared covalent organic frameworks (PCOFs) have been studied with density functional theory (DFT) calculations. Based on the covalent organic framework-1 (COF-1) structure, one of the COFs synthesized by using the condensation reactions of phenyl diboronic acid {C6H4[B(OH) 2]2}, we inserted pillar molecules between the organic layers to improve the physisorption ability for hydrogen molecules. Pyridine, pyrazine and 1,4-diaza-bicyclo[2.2.2]octane (DABCO) could be considered as the candidates for the pillar molecules and pyridine wad used as the pillar in this study. The binding sites and the orientations of the pillar molecules were investigated on cluster models of COFs. From the calculations, we observed puckering in the cluster model of the COF, which were caused by binding of pyridine molecules.

AB - Pillared covalent organic frameworks (PCOFs) have been studied with density functional theory (DFT) calculations. Based on the covalent organic framework-1 (COF-1) structure, one of the COFs synthesized by using the condensation reactions of phenyl diboronic acid {C6H4[B(OH) 2]2}, we inserted pillar molecules between the organic layers to improve the physisorption ability for hydrogen molecules. Pyridine, pyrazine and 1,4-diaza-bicyclo[2.2.2]octane (DABCO) could be considered as the candidates for the pillar molecules and pyridine wad used as the pillar in this study. The binding sites and the orientations of the pillar molecules were investigated on cluster models of COFs. From the calculations, we observed puckering in the cluster model of the COF, which were caused by binding of pyridine molecules.

KW - Covalent organic frameworks

KW - Density functional theory

KW - Hydrogen storage

KW - Pillar

KW - Vibrational frequency analysis

UR - http://www.scopus.com/inward/record.url?scp=43149103924&partnerID=8YFLogxK

U2 - 10.3938/jkps.52.1255

DO - 10.3938/jkps.52.1255

M3 - Article

AN - SCOPUS:43149103924

SN - 0374-4884

VL - 52

SP - 1255

EP - 1258

JO - Journal of the Korean Physical Society

JF - Journal of the Korean Physical Society

IS - 4 PART 1

ER -

Theoretical studies on pillared covalent organic frameworks for a hydrogen storage material

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this