改进的密度泛函理论在活性炭孔径分布的应用

doi:10.3969/j.issn.0253-2417.2016.02.012

Abstract

Abstract: To improve the accuracy of Pore Size Distribution (PSD) for activated carbon, we adopt 4 kinds of Density Functional Theory (DFT) with different methods to calculate excess Helmholtz free energy. The excess adsorption of 3 kinds of gases (CH₄, N₂ and CO₂) in slit pore with the pore size in the range from 0.65 to 5 nm was obtained using the pressure of 0.2-2 MPa at 298 K. The results of methods are similar for CH₄ and N₂, but for CO₂, the results of MF and FMSA are underestimated comparing with the results of two DFT methods based on Weight Density Approximation. This means that correlation effect shall not be neglected in the excess Helmholtz free energy. WDA (Yu) with the smallest condition number of the kernel is more suitable for PSD study. Moreover, 6 numerical methods are used to fit 3 kinds of isotherms of 3 activated carbon samples with the average deviation between the fitting result and experiment data less than 5 %, and the required PSD models can be used to compare qualitatively for different samples.

Key words: application of classical density functional theory, modifications of mean field approximation, porous materials, adsorption integral equation, pore size distribution

CLC Number:

TQ35

WANG Guo-dong, JIANG Jian-chun, SUN Kang. Application of Modified Density Functional Theory in Pore Size Distribution Model of Activated Carbon[J]. Chemistry and Industry of Forest Products, 2016, 36(2): 79-86.

References

[1] JAIN A,ARAVINDAN V,JAYARAMAN S,et al.Activated carbons derived from coconut shells as high energy density cathode material for Li-ion capacitors[J].Scientific Reports,2013,3:3002.
[2] CASCO M E,MARTÍ NEZ-ESCANDELL M,GADEA-RAMOS E,et al.High-pressure methane storage in porous materials:Are carbon materials in the pole position?[J].Chemistry of Materials,2015,27(3):959-964.
[3] MALHEIRO C,MENDIBOURE B,PLANTIER F,et al.An accurate model for the filling pressure of carbon slit-like micropores[J].Fluid Phase Equilibria,2015,404(4):118-123.
[4] LANDERS J,GOR G Y,NEIMARK A V.Density functional theory methods for characterization of porous materials[J].Colloids and Surfaces A:Physicochemical and Engineering Aspects,2013,437:3-32.
[5] USTINOV E A,DO D D,FENELONOV V B.Pore size distribution analysis of activated carbons:Application of density functional theory using nongraphitized carbon black as a reference system[J].Carbon,2006,44(4):653-663.
[6] RAVIKOVITCH P I,NEIMARK A V.Density functional theory model of adsorption on amorphous and microporous silica materials[J].Langmuir,2006,22(26):11171-11179.
[7] TANG Yi-ping,WU Jian-zhong.A density-functional theory for bulk and inhomogeneous Lennard-Jones fluids from the energy route[J].The Journal of Chemical Physics,2003,119(14):7388-7397.
[8] YU Yang-xin.A novel weighted density functional theory for adsorption,fluid-solid interfacial tension,and disjoining properties of simple liquid films on planar solid surfaces[J].The Journal of Chemical Physics,2009,131(2):24704.
[9] ZENG Ming,TANG Yi-ping,MI Jian-guo,et al.Improved direct correlation function for density functional theory analysis of pore size distributions[J].The Journal of Physical Chemistry C,2009,113(40):17428-17436.
[10] SWEATMAN M B,QUIRKE N.Characterization of porous materials by gas adsorption at ambient temperatures and high pressure[J].The Journal of Physical Chemistry B,2001,105(7):1403-1411.
[11] MADDOX M W,GUBBINS K E.Molecular simulation of fluid adsorption in buckytubes[J].Langmuir,1995,11(10):3988-3996.
[12] MADDOX M W,GUBBINS K E.A molecular simulation study of freezing/melting phenomena for Lennard-Jones methane in cylindrical nanoscale pores[J].The Journal of Chemical Physics,1997,107(22):9659-9667.
[13] IHARA T,FURUSATO T,KAMEDA S,et al.Initiation mechanism of a positive streamer in pressurized carbon dioxide up to liquid and supercritical phases with nanosecond pulsed voltages[J].Journal of Physics D:Applied Physics,2012,45(7):75204-75213.
[14] WU Jian-zhong.Density functional theory for chemical engineering:From capillarity to soft materials[J].AIChE Journal,2006,52(3):1169-1193.
[15] 刘宇.密度泛函理论在MOF材料及DNA变性中的应用[D].上海:华东理工大学博士学位论文,2012. LIU Yu.Application of density functional theory in MOF material and DNA denaturation[D].Shanghai:Doctoral Dissertation of East China University of Science and Technology,2012.
[16] FU Jia,LIU Yu,TIAN Yun,et al.Density functional methods for fast screening of metal-organic frameworks for hydrogen storage[J].The Journal of Physical Chemistry C,2015,119(10):5374-5385.
[17] CAO Da-peng,WANG Wen-chuan,SHEN Zhi-gang,et al.Determination of pore size distribution and adsorption of methane and CCl₄ on activated carbon by molecular simulation[J].Carbon,2002,40(13):2359-2365.
[18] DO D D,NGUYEN C,DO H D.Characterization of micro-mesoporous carbon media[J].Colloids and Surfaces A:Physicochemical and Engineering Aspects,2001,187/188:51-71.
[19] LI Zhi-dong,JIN Zhe-hui,FIROOZABADI A.Phase behavior and adsorption of pure substances and mixtures and characterization in nanopore structures by density functional theory[J].SPE Journal,2014,19(6):1096-1109.
[20] 曹达鹏,汪文川.巨正则系综Monte Carlo模拟方法确定活性炭的微孔尺寸[J].高等学校化学学报,2002,23(5):910-914. CAO Da-peng,WANG Wen-chuan.Grand canonical ensemble Monte Carlo simulation for determination of pore size of activated carbon[J].Chemical Journal of Chinese Universities,2002,23(5):910-914.
[21] MADANI S H,DIAZ L H,BIGGS M J,et al.Uncertainty in pore size distribution derived from adsorption isotherms:II.Adsorption integral approach[J].Microporous and Mesoporous Materials,2015,214:217-223.
[22] HEUCHEL M,DAVIES G M,BUSS E,et al.Adsorption of carbon dioxide and methane and their mixtures on an activated carbon:Simulation and experiment[J].Langmuir,1999,15(25):8695-8705.
[23] JAGIELLO J.Stable numerical solution of the adsorption integral equation using splines[J].Langmuir,1994,10(8):2778-2785.
[24] LASTOSKIE C,GUBBINS K E,QUIRKE N.Pore size distribution analysis of microporous carbons:A density functional theory approach[J].The Journal of Physical Chemistry,1993,97(18):4786-4796.
[25] JONES R E.Rejtrix[M].Albuquerque:Ktech Corporation,2006.
[26] RAVIKOVITCH P I.Characterization of nanoporous materials by gas adsorption and density-functional theory[D].New Haven:Doctoral Dissertation of Yale University,1998.

Application of Modified Density Functional Theory in Pore Size Distribution Model of Activated Carbon

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