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

Research output: Contribution to journalArticle

15 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 languageEnglish
Pages (from-to)1479-1484
Number of pages6
JournalJournal of Physical Chemistry C
Volume116
Issue number1
DOIs
Publication statusPublished - 2012 Jan 12

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ASJC Scopus subject areas

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

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