Molecular simulation of hydrogen adsorption in organic zeolite

Mee Kyung Song, Kyoung Tai No

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)


The adsorption of molecular hydrogen on model zeolites has been simulated employing Grand Canonical Monte Carlo (GCMC) procedure. The effects of cation type, available volume, surface area, temperature, pressure and pre-adsorbed organics such as benzene on the hydrogen uptake are analyzed. The hydrogen adsorption can be affected mainly by the available volume and surface area per g-zeolite at the same temperature and pressure. Increase of temperature results in the decrease of sorption intensity and capacity. The adsorption capacity correlates well with the pressure with high linearity at room temperature. Adsorption is lowered by the pre-adsorbed benzene molecule. The orientation and the number of benzene molecule in zeolite affect the adsorption capacity. The organic zeolite with larger available volume shows larger adsorption capacity.

Original languageEnglish
Pages (from-to)374-382
Number of pages9
JournalCatalysis Today
Issue number3-4 SPEC. ISS.
Publication statusPublished - 2007 Feb 28

Bibliographical note

Funding Information:
Authors thank to the support for this research from the Hydrogen Energy R&D Center, one of the 21st Century Frontier R&D Program, funded by the Ministry of Science and Technology of Korea.

All Science Journal Classification (ASJC) codes

  • Catalysis
  • General Chemistry


Dive into the research topics of 'Molecular simulation of hydrogen adsorption in organic zeolite'. Together they form a unique fingerprint.

Cite this