Pillared covalent organic frameworks with balanced volumetric and gravimetric hydrogen uptake

Daejin Kim; Dong Hyun Jung; Kyung Hyun Kim; Hyein Guk; Sang Soo Han; Kihang Choi; Seung Hoon Choi

doi:10.1021/jp2080622

Pillared covalent organic frameworks with balanced volumetric and gravimetric hydrogen uptake

Daejin Kim, Dong Hyun Jung, Kyung Hyun Kim, Hyein Guk, Sang Soo Han, Kihang Choi, Seung Hoon Choi

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

Abstract

On the basis of our modeling of pillared covalent organic frameworks (PCOFs) with pyridine molecules inserted between the COF-1 layers, we propose that the surface area and free volume of storage materials should be balanced to increase the gravimetric and volumetric hydrogen uptake capacities. Density functional theory and grand canonical Monte Carlo simulations show that these PCOFs have significantly improved gravimetric and volumetric hydrogen storage capacities of 8.8-10.0 wt % and 58.7-61.7 g L ^-1, respectively.

Original language	English
Pages (from-to)	1479-1484
Number of pages	6
Journal	Journal of Physical Chemistry C
Volume	116
Issue number	1
DOIs	https://doi.org/10.1021/jp2080622
Publication status	Published - 2012 Jan 12

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Energy(all)
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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abstract = "On the basis of our modeling of pillared covalent organic frameworks (PCOFs) with pyridine molecules inserted between the COF-1 layers, we propose that the surface area and free volume of storage materials should be balanced to increase the gravimetric and volumetric hydrogen uptake capacities. Density functional theory and grand canonical Monte Carlo simulations show that these PCOFs have significantly improved gravimetric and volumetric hydrogen storage capacities of 8.8-10.0 wt % and 58.7-61.7 g L -1, respectively.",

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AU - Kim, Daejin

AU - Jung, Dong Hyun

AU - Kim, Kyung Hyun

AU - Guk, Hyein

AU - Han, Sang Soo

AU - Choi, Kihang

AU - Choi, Seung Hoon

PY - 2012/1/12

Y1 - 2012/1/12

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AB - On the basis of our modeling of pillared covalent organic frameworks (PCOFs) with pyridine molecules inserted between the COF-1 layers, we propose that the surface area and free volume of storage materials should be balanced to increase the gravimetric and volumetric hydrogen uptake capacities. Density functional theory and grand canonical Monte Carlo simulations show that these PCOFs have significantly improved gravimetric and volumetric hydrogen storage capacities of 8.8-10.0 wt % and 58.7-61.7 g L -1, respectively.

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Pillared covalent organic frameworks with balanced volumetric and gravimetric hydrogen uptake

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