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 |
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Pages (from-to) | 1255-1258 |
Number of pages | 4 |
Journal | Journal of the Korean Physical Society |
Volume | 52 |
Issue number | 4 PART 1 |
DOIs | |
Publication status | Published - 2008 Apr |
Keywords
- Covalent organic frameworks
- Density functional theory
- Hydrogen storage
- Pillar
- Vibrational frequency analysis
ASJC Scopus subject areas
- Physics and Astronomy(all)