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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2009,Vol.25>> Issue(09)>> 1823-1828     doi: 10.3866/PKU.WHXB20090915         中文摘要
Modeling the Supercritical Adsorption of Hydrogen on A-and X-Type Zeolites with a Lattice Density Function
DU Xiao-Ming, WU Er-Dong
Shenyang National Laboratory for Materials Sciences, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, P. R. China
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Adsorption isotherms of hydrogen on the microporous zeolites A and X under supercritical conditions were modeled using lattice density function theory (LDFT) based on the three-dimensional Ono-Kondo equation. According to the sizes and shapes of the zeolite pores, the local arrangement of adsorption sites within the pores in the LDFT models were simulated by the clusters of simple cubic lattice, face-centered cubic lattice, and body-centered cubic lattice structures. Results indicate that the LDFT models appear to be effective in describing the multilayer or monolayer adsorption of hydrogen on zeolites A and X under supercritical conditions and the calculated adsorption isotherms agree well with the experimental isotherms measured previously. In particular, the hydrogen-zeolite interaction energy parameters used in LDFT models were verified by the Lennard-Jones (12-6) potential model for cylindrical pores based on a thermodynamics method. These results confirm the reliability of LDFT models in describing hydrogen adsorption on zeolite adsorbents. Using the obtained parameters, adsorption isotherms for hydrogen on zeolite X were predicted using the LDFT model over a wider range of temperatures and pressures.



Keywords: Supercritical adsorption   Lattice density function theory   Hydrogen   Zeolite  
Received: 2009-03-02 Accepted: 2009-06-02 Publication Date (Web): 2009-07-16
Corresponding Authors: WU Er-Dong Email: ewu@imr.ac.cn


Cite this article: DU Xiao-Ming, WU Er-Dong. Modeling the Supercritical Adsorption of Hydrogen on A-and X-Type Zeolites with a Lattice Density Function[J]. Acta Phys. -Chim. Sin., 2009,25 (09): 1823-1828.    doi: 10.3866/PKU.WHXB20090915
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