Pore Characterization of Carbonaceous Materials by DFT and GCMC Simulations: A Review

Adsorption Science and Technology - Tập 21 Số 5 - Trang 389-423 - 2003
D.D. Do1, H.D. Do1
1Department of Chemical Engineering, University of Queensland, St Lucia, Queensland, 4072, Australia

Tóm tắt

A review is given of the pore characterization of carbonaceous materials, including activated carbon, carbon fibres, carbon nanotubes, etc., using adsorption techniques. Since the pores of carbon media are mostly of molecular dimensions, the appropriate modern tools for the analysis of adsorption isotherms are grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT). These techniques are presented and applications of such tools in the derivation of pore-size distribution highlighted.

Từ khóa


Tài liệu tham khảo

Allen M., 1987, Computer Simulation of Liquids

10.1021/la00031a031

10.1063/1.1701689

10.1021/ja01145a126

10.1021/la00017a038

Boulton K.L., Lopez-Ramon M.V., Davies G.M., Seaton N.A. (1997) Proceedings of the 4th IUPAC Symposium on Characterisation of Porous Solids, Royal Society of Chemistry Special Publication No. 213, McEnaney B., Mays T.J., Rouquerol J., Rodriguez-Reinoso F., Sing K.S.W., Unger K.K., Eds, Royal Society of Chemistry, London, p. 504.

10.1063/1.1672048

10.1016/S0008-6223(97)00074-2

10.1016/0009-2509(94)E0054-T

10.1080/00268979400101061

10.1177/026361749701500803

10.1021/ar00055a001

10.1007/BF00128301

Cranston R.W., 1957, Adv. Catal., 9, 143, 10.1016/S0360-0564(08)60163-7

10.1103/PhysRevA.32.2909

10.1063/1.478283

10.1016/S0008-6223(98)00140-7

10.1021/la990160s

10.1021/la9902643

10.1103/PhysRevA.44.1219

10.1103/PhysRevA.44.8242

10.1142/p111

Do D.D., 1998, Int. Symp., New Trends in Colloid Interface Sci.

10.1021/la010232r

Do D.D., 2002, Appl. Surf. Sci., 78, 1

10.1002/aic.690481012

10.1016/S0927-7757(01)00621-5

10.1002/jctb.5010140302

10.1016/0021-9797(70)90002-0

10.1021/la990827a

10.1016/S0927-7757(01)00618-5

10.1021/la991242j

10.1103/PhysRevB.33.8615

10.1039/f29868201763

Frenkel D., 2002, Understanding Molecular Simulation

10.1016/S0008-6223(99)00204-3

10.1021/jp011745+

10.1021/la011132o

10.1016/S0927-7757(01)00641-0

10.1088/0034-4885/62/12/201

10.1021/ie990503h

Gregg S., 1982, Adsorption, Surface Area and Porosity

Gubbins K., 1986, Molecular Simulation and Industrial Applications

10.1016/S0927-7757(01)00685-9

10.1021/la960421n

Harris J.G., 1995, J. Phys. Chem., 99, 12

10.1021/la9904298

10.1103/PhysRev.136.B864

10.1063/1.480884

Hovarth G., 1984, J. Chem. Eng. Jpn., 16, 470

10.1021/jp962408h

10.1021/ac60127a027

10.1021/j100073a023

10.1080/00268979300100411

10.1016/0376-7388(94)00126-X

10.1016/0927-7757(95)03464-1

10.1016/S0968-5677(98)60018-3

10.1021/la00024a036

10.1021/la00087a052

10.1021/jp9907692

10.1103/PhysRevA.42.3382

10.1103/PhysRevA.44.5025

10.1080/00268979200101091

10.1103/PhysRev.140.A1133

10.1063/1.1680358

10.1016/S0169-4332(02)01189-3

10.1006/jcis.1996.0461

10.1016/S0008-6223(98)00137-7

10.1006/jcis.1997.5009

10.1021/la980789f

10.1021/la980493+

10.1016/S0167-2991(00)80053-1

10.1021/j100120a035

10.1021/la00034a032

Lastoskie C., Gubbins K.E., Quirke N. (1994) Proc. IUPAC Symp. (COPS III), Characterization of Porous Solids, Marseille, France, 9–12 May 1993, Rouquerol J., Rodriguez-Reinoso F., Sing K.S.W., Unger K.K., Eds, Elsevier Scientific Publishers, Amsterdam/Oxford/New York/Tokyo, pp. 51–60.

10.1016/S0167-2991(97)80078-X

10.1006/jcis.1998.5515

10.1021/la970197h

Maglara E., Kaminsky R., Conner W. (1996) Proceedings of the 4th IUPAC Symposium on Characterisation of Porous Solids, Royal Society of Chemistry Special Publication No. 213, McEnaney B., Mays T.J., Rouquerol J., Rodriguez-Reinoso F., Sing K.S.W., Unger K.K., Eds, Royal Society of Chemistry, London, p. 25.

10.1002/aic.690120526

10.1103/PhysRev.137.A1441

Murata K., Kaneko K. (1996) Proceedings of the 4th IUPAC Symposium on Characterisation of Porous Solids, Royal Society of Chemistry Special Publication No. 213, McEnaney B., Mays T.J., Rouquerol J., Rodriguez-Reinoso F., Sing K.S.W., Unger K.K., Eds, Royal Society of Chemistry, London, p. 620.

10.1021/jp0107816

10.1063/1.1479474

10.1021/la00010a090

10.1103/PhysRevE.62.4611

10.1006/jcis.1998.5748

10.1021/la981140d

10.1021/la991596a

10.1021/jp014604g

10.1021/jp984261v

10.1021/jp0200369

10.1016/S0009-2614(00)00973-8

10.1007/BF00486565

10.1016/S0008-6223(98)00139-0

10.1016/S0167-2991(08)63067-0

10.1080/00268978700102501

10.1103/PhysRevE.47.4088

10.1103/PhysRevE.48.1154

10.1088/0953-8984/13/28/301

10.1080/00268978700102151

10.1039/f29868201789

10.1063/1.454434

10.1063/1.1323747

10.1016/S0001-8686(98)00047-5

10.1021/la991011c

10.1021/la00012a030

10.1103/PhysRevE.64.011602

10.1002/aic.690460408

10.1103/PhysRevLett.63.980

10.1021/j100009a048

Rowlinson J.S., 1982, Molecular Theory of Capillarity

10.1016/S0008-6223(98)00322-4

10.1021/la970119u

10.1021/la962111a

10.1021/jp9930752

10.1016/0008-6223(89)90035-3

10.1021/la9814642

10.1063/1.461377

10.1016/0039-6028(73)90264-1

10.1021/la010308j

10.1021/j100378a079

10.1021/j100181a059

10.1016/S0009-2614(01)01432-4

10.1016/S0009-2614(01)01486-5

10.1103/PhysRevA.31.2672

10.1103/PhysRevA.32.3148

10.1080/00268978700100381

Tikhonov A.N., 1977, Solutions of Ill-posed Problems

10.1021/j100324a063

10.1016/S0009-2614(01)00274-3

10.1016/S0008-6223(98)00136-5

10.1021/la010535l

10.1063/1.468036

10.1021/jp003994o

10.1016/S0009-2614(99)00362-0

10.1063/1.1674820