Grand Canonical Monte Carlo simulations of hydrogen adsorption on aluminophosphate molecular sieves

Mee Kyung Song, Kyoung Tai No

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The hydrogen adsorption simulations were carried for several model AlPOs (VPI-5, AlPO-5, AlPO-11 and AlPO-25) employing the Grand Canonical Monte Carlo (GCMC) simulations at 77 K to investigate the effect of pore size and the pore volume on the hydrogen uptake. The adsorption capacity showed no relationship with the pore size, surface area and micropore volume of AlPOs. However, the adsorption capacity per unit micropore volume increased as the pore size decreases. The heat of adsorption also increased as the pore size decreases. For all model AlPOs, the hydrogen exists homogeneously near the oxygen atoms in the framework.

Original languageEnglish
Pages (from-to)2325-2328
Number of pages4
JournalInternational Journal of Hydrogen Energy
Volume34
Issue number5
DOIs
Publication statusPublished - 2009 Mar 1

Fingerprint

Molecular sieves
absorbents
Pore size
porosity
Adsorption
Hydrogen
adsorption
hydrogen
simulation
oxygen atoms
Atoms
Oxygen
Monte Carlo simulation
heat

All Science Journal Classification (ASJC) codes

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology

Cite this

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Grand Canonical Monte Carlo simulations of hydrogen adsorption on aluminophosphate molecular sieves. / Song, Mee Kyung; No, Kyoung Tai.

In: International Journal of Hydrogen Energy, Vol. 34, No. 5, 01.03.2009, p. 2325-2328.

Research output: Contribution to journalArticle

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AB - The hydrogen adsorption simulations were carried for several model AlPOs (VPI-5, AlPO-5, AlPO-11 and AlPO-25) employing the Grand Canonical Monte Carlo (GCMC) simulations at 77 K to investigate the effect of pore size and the pore volume on the hydrogen uptake. The adsorption capacity showed no relationship with the pore size, surface area and micropore volume of AlPOs. However, the adsorption capacity per unit micropore volume increased as the pore size decreases. The heat of adsorption also increased as the pore size decreases. For all model AlPOs, the hydrogen exists homogeneously near the oxygen atoms in the framework.

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