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

    Keywords

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

    ASJC Scopus subject areas

    • General Physics and Astronomy

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