Pillared covalent organic frameworks (PCOFs) have been modeled using the density functional theory (DFT) calculations. Based on the COF-1 structure, one of covalent organic frameworks (COFs), synthesized by the condensation reactions of phenyl diboronic acid {C6H4[B(OH)2]2}, we inserted �pillar� molecules between the organic layers for the improvement of physisorption ability for the hydrogen molecules. Pyridine was considered as a candidate for the pillar molecule. The system was extended from the cluster to the periodic systems for the estimation of the effect of insertion, inter-layer distance and energetic stability. We also considered the effect of stacking orientation on stability of COF layers in the presence of �pillar� molecules. Among all the feasible packing structures, two structures in staggered and eclipsed form were obtained as stable ones. With this calculation, we propose new PCOF structures to enhance hydrogen storage capacity. Grand canonical Monte Carlo (GCMC) simulations showed that insertion of pyridine molecule into COFs may increase adsorption capacity of the hydrogen molecules and PCOF can be regarded as a good candidate of hydrogen storage material with the comparison of the normal 2D COFs.

Grand canonical Monte Carlo simulations for the hydrogen uptake on pillared covalent organic frameworks

239th National Meeting (2010)

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