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 journalArticle

8 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 languageEnglish
Pages (from-to)1255-1258
Number of pages4
JournalJournal of the Korean Physical Society
Volume52
Issue number4 PART 1
Publication statusPublished - 2008 Apr 1

Keywords

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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