Modeling of pillared covalent organic frameworks as the hydrogen storage material

COMP 242

Daejin Kim,, Dong Hyun Jung,, Kyung-Hyun Kim,, Areum Lee,, Jaheon Kim,, Kihang Choi,, and Seung-Hoon Choi, (1) CRD, Insilicotech Co Ltd, A-1101 Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam, Gyeonggi-Do 463-943, South Korea, (2) Department of Chemistry, Soongsil University, 1-1, Sangdo-5-Dong, Dongjak-Gu, Seoul 156-743, South Korea, (3) Department of Chemistry, Korea University, Anam-dong 5-Ga, Seongbuk-Gu, Seoul 136-701, South Korea
Pillared covalent organic frameworks (PCOFs) have been modeled with 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 packing method for COF layers in the presence of “pillar” molecules. Among all the feasible packing structures, two structures in staggered and eclipsed form influence the morphology of the crystal structure. With this calculation, we proposed new PCOF structures to enhance hydrogen storage capacity. Grand canonical Monte Carlo (GCMC) simulations showed the effect of insertion of pyridine molecule into COFs by the prediction of loading of the hydrogen molecules.

Poster Session
6:00 PM-8:00 PM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- Ballroom A, Poster

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009