Quenched solid density functional theory and pore size analysis of micro-mesoporous carbons

被引:743
作者
Neimark, Alexander V. [1 ]
Lin, Yangzheng [1 ]
Ravikovitch, Peter I. [2 ]
Thommes, Matthias [3 ]
机构
[1] Rutgers State Univ, Piscataway, NJ 08854 USA
[2] ExxonMobil Res & Engn Co, Annandale, NJ 08801 USA
[3] Quantachrome Instruments, Boynton Beach, FL 33426 USA
关键词
FUNDAMENTAL-MEASURE-THEORY; NITROGEN ADSORPTION; CAPILLARY CONDENSATION; ACTIVATED CARBONS; NANOPOROUS CARBON; ARGON ADSORPTION; POROUS CARBONS; SURFACE; MODEL; HETEROGENEITY;
D O I
10.1016/j.carbon.2009.01.050
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a new model of adsorption on micro-mesoporous carbons based on the quenched solid density functional theory (QSDFT). QSDFT quantitatively accounts for the surface geometrical inhomogeneity in terms of the roughness parameter. We developed the QSDFT models for pore size distribution calculations in the range of pore widths from 0.4 to 35 nm from nitrogen at 77.4 K and argon at 87.3 K adsorption isotherms. The QSDFT model improves significantly the method of adsorption porosimetry: the pore size distribution (PSD) functions do not possess gaps in the regions of similar to 1 nm and similar to 2 nm, which are typical artifacts of the standard non-local density functional theory (NLDFT) model that treats the pore walls as homogeneous graphite-like plane surfaces. The advantages of the QSDFT method are demonstrated on various carbons, including activated carbons fibers, coal based granular carbon, water purification adsorbents, and mirco-mesoporous carbon CMK-1 templated on MCM-48 silica. The results of PSD calculations from nitrogen and argon are consistent, however, argon adsorption provides a better resolution of micropore sizes at low vapor pressures than nitrogen adsorption. (C) 2009 Elsevier Ltd. All rights reserved.
引用
收藏
页码:1617 / 1628
页数:12
相关论文
共 46 条
[1]   RUMPLED GRAPHITE BASAL-PLANE AS A MODEL HETEROGENEOUS CARBON SURFACE [J].
BAKAEV, VA .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (03) :1398-1404
[2]   THEORETICAL INTERPRETATION OF ADSORPTION BEHAVIOR OF SIMPLE FLUIDS IN SLIT PORES [J].
BALBUENA, PB ;
GUBBINS, KE .
LANGMUIR, 1993, 9 (07) :1801-1814
[3]  
Bandosz TJ, 2003, CHEM PHYS CARBON, V28, P41
[4]   Density functional theory analysis of the influence of pore wall heterogeneity on adsorption in carbons [J].
Bhatia, SK .
LANGMUIR, 2002, 18 (18) :6845-6856
[5]   Adsorption of Simple Gases in MCM-41 Materials: The Role of Surface Roughness [J].
Coasne, B ;
Hung, FR ;
Pellenq, RJM ;
Siperstein, FR ;
Gubbins, KE .
LANGMUIR, 2006, 22 (01) :194-202
[6]   Comparative investigation of defects on carbon black surfaces by nitrogen adsorption and SIMS [J].
Darmstadt, H ;
Roy, C .
CARBON, 2001, 39 (06) :841-848
[7]   Titanium carbide derived nanoporous carbon for energy-related applications [J].
Dash, Ranjan ;
Chmiola, John ;
Yushin, Gleb ;
Gogotsi, Yury ;
Laudisio, Giovanna ;
Singer, Jonathan ;
Fischer, John ;
Kucheyev, Sergei .
CARBON, 2006, 44 (12) :2489-2497
[8]   Modeling of adsorption on nongraphitized carbon surface: GCMC simulation studies and comparison with experimental data [J].
Do, D. D. ;
Do, H. D. .
JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (35) :17531-17538
[9]   CAPILLARY CONDENSATION AND ADSORPTION IN CYLINDRICAL AND SLIT-LIKE PORES [J].
EVANS, R ;
MARCONI, UMB ;
TARAZONA, P .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1986, 82 :1763-1787
[10]  
Evans R., 1992, Fundamentals ofInhomogeneous Fluids, P85