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Adsorption Study of Methane on Activated Meso‐carbon Microbeads by Density Functional Theory
Author(s) -
Shao XiaoHong,
Huang ShiPing,
Shen ZhiGang,
Chen JianFeng
Publication year - 2004
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20040220207
Subject(s) - chemistry , adsorption , methane , activated carbon , density functional theory , chemical engineering , carbon fibers , nanotechnology , computational chemistry , organic chemistry , composite material , composite number , materials science , engineering
A combined method of density functional theory (DFT) and statistics integral equation (SIE) for the determination of the pore size distribution (PSD) is developed based on the experimental adsorption data of nitrogen on activated mesocarbon microbead (AMCMB) at 77 K. The pores of AMCMB are described as slit‐shaped with PSD. Based on the PSD, methane adsorption and phase behavior are studied by the DR method. Both nitrogen and methane molecules are modeled as Lennard‐Jones spherical molecules. and the well‐known Steele's 10–4–3 potential is used to represent the interaction between the fluid molecule and the solid wall. In order to test the combined method and the PSD model, the Intelligent Gravimetric Analyzer (IGA‐003) was used to measure the adsorption of methane on the AMCMB. The DFT results are in good agreement with the experimental data. Based on these facts, we predict the adsorption amount of methane, which can reach 32.3 w at 299 K and 4 MPa. The results indicate that the AMCMBs are a good candidate for adsorptive storage of methane and natural gas. In addition, the capillary condensation and hysteresis phenomenon of methane are also observed at 74.05 K.