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Adsorption

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01-04-2013

Effect of surface functionalities on gas adsorption in microporous carbons: a grand canonical Monte Carlo study

Authors: A. Gotzias, E. Tylianakis, G. Froudakis, Th. Steriotis

Published in: Adsorption | Issue 2-4/2013

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Abstract

In an attempt to offer a more realistic picture of adsorption in highly heterogeneous porous systems, such as oxygen functionalized porous carbons, we consider a series of carbon surfaces baring different amounts of oxygen functionalities (hydroxyl and epoxy). These surfaces are used to construct “oxidized” slit pores of varying width and functionality. With the aid of such inhomogeneous structures we study the interaction of Ar (87 K) inside “functionalized” pores and report grand canonical Monte Carlo adsorption simulations results. Based on our simulation data, we discuss the role of chemical heterogeneity on adsorbed/gas phase equilibrium properties such as density, heat of adsorption, and molecular packing within the pores. Comparisons are made with the case of the oxygen–free (completely homogeneous) slit pore models and conclusions on the suitability of Ar based pore size distributions for functionalized porous carbons are drawn.

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Ahlrichs, R., Bar, M., Haser, M., Horn, H., Kolmel, J.: Electronic structure calculations on workstation computers: the program system turbomole. Chem. Phys. Lett. 162, 165–169 (1989)CrossRef

Allen, M.P., Tildesley, D.J.: Computer Simulations of Liquids. Clarendon, Oxford (1987)

Bakaev, V.A., Steele, W.A.: Grand canonical ensemble computer simulation of adsorption of argon on a heterogeneous surface. Langmuir 8, 148–154 (1992)CrossRef

Bhatia, S.K.: Density functional theory analysis of the influence of pore wall heterogeneity on adsorption in carbons. Langmuir 18, 6845–6856 (2002)CrossRef

Coasne, B., Hung, F.R., Roland, J., Pellenq, M., Siperstein, F.R., Gubbins, K.E.: Adsorption of simple gases in MCM-41 materials: the role of surface roughness. Langmuir 22, 194–202 (2006)CrossRef

Do, D.D., Do, H.D.: Modeling of adsorption on nongraphitized carbon surface: GCMC simulation studies and comparison with experimental data. J. Phys. Chem. B 110, 17531–17538 (2006)CrossRef

Dombrowski, R.J., Hyduke, D.R., Lastoskie, C.M.: Pore size analysis of activated carbons from argon and nitrogen porosimetry using density functional theory. Langmuir 16, 5041–5050 (2000)CrossRef

Furmaniak, S., Terzyk, A.P., Gauden, P.A., Harris, P.J.F., Kowalczyk, P.: Can carbon surface oxidation shift the pore size distribution curve calculated from Ar, N₂ and CO₂ adsorption isotherms? Simulation results for a realistic carbon model. J. Phys. Condens. Matter 21, 315005–315016 (2009)CrossRef

Furmaniak, S., Terzyk, A.P., Gauden, P.A., Harris, P.J.F., Kowalczyk, P.: The influence of carbon surface oxygen groups on Dubinin–Astakhov equation parameters calculated from CO₂ adsorption isotherm. J. Phys. Condens. Matter 22, 085003–085014 (2010)CrossRef

Gor, G.Y., Thommes, M., Cychosz, K.A., Neimark, A.V.: Quenched solid density functional theory method for characterization of mesoporous carbons by nitrogen adsorption. Carbon 50, 1583–1590 (2012)CrossRef

Gotzias, A., Tylianakis, E., Froudakis, G., Steriotis, Th: Theoretical study of hydrogen adsorption in oxygen functionalized slit pores. Microporous Mesoporous Mater. 154, 38–44 (2012)CrossRef

Haenel, M.W.: Recent progress in coal structure research. Fuel 71, 1211–1223 (1992)CrossRef

Jagiello, J., Olivier, J.: A simple two-dimensional NLDFT model of gas adsorption in finite carbon pores. Application to pore structure analysis. J. Phys. Chem. C 113, 19382–19385 (2009)CrossRef

Jaroniec, M., Madey, R.: Physical Adsorption on Heterogeneous Solids. Elsevier, Amsterdam (1988)

Kruk, M., Jaroniec, M.: Accurate method for calculating mesopore size distributions from argon adsorption data at 87 K developed using model MCM-41 materials. Chem. Mater. 12, 222–230 (2000)CrossRef

Kuchta, B., Firlej, L., Boulet, P., Marzec, M.: Adsorption in cylindrical pores: mixed lattice-site/off-site Monte Carlo simulations in pores with heterogeneous wall structure. Appl. Surf. Sci. 253, 5596–5600 (2007)CrossRef

Lee, S.Y., Park, S.J.: Influence of oxygen-functional groups on carbon replicas for hydrogen adsorption. Phys. Status Solids A 209, 694–697 (2012)CrossRef

Liu, Y., Wilcox, J.: Molecular simulation of CO₂ adsorption in micro- and mesoporous carbons with surface heterogeneity. Int. J. Coal Geol. 104, 83–95 (2012)CrossRef

Liu, Z., Do, D.D., Nicholson, D.: Effects of confinement on the molar enthalpy of argon adsorption in graphitic cylindrical pores: a grand canonical Monte Carlo (GCMC) simulation study. J. Colloid Interface Sci. 361, 278–287 (2011)CrossRef

Liu, Z., Horikawa, T., Do, D.D., Nicholson, D.: Packing effects on argon and methanol adsorption inside graphitic cylindrical and slit pores: a GCMC simulation study. J. Colloid Interface Sci. 368, 474–487 (2012)CrossRef

Maddox, M.W., Olivier, J.P., Gubbins, K.E.: Characterisation of MCM-42 using molecular simulation: heterogeneity effects. Langmuir 13, 1737–1745 (1997)CrossRef

Marsh, H., Rodriguez-Reinoso, F.: Activated Carbon. Elsevier, London (2006)

Miyasaka, K., Neimark, A.V., Terasaki, O.: Density functional theory of in situ synchrotron powder X-ray diffraction on mesoporous crystals: argon adsorption on MCM-41. Phys. Chem. C 113, 791–794 (2009)CrossRef

Monson, P.: Understanding adsorption/desorption hysteresis for fluids in mesoporous materials using simple molecular models and classical density functional theory. Microporous Mesoporous Mater. 160, 47–66 (2012)CrossRef

Neimark, A.V., Lin, Y., Ravikovitch, P.I., Thommes, M.: Quenched solid density functional theory and pore size analysis of micro–mesoporous carbons. Carbon 47, 1617–1628 (2009)CrossRef

Neimark, A., Ravikovitch, P., Grun, M., Schuth, F., Unger, K.: Pore size analysis of MCM-41 type adsorbents by means of nitrogen and argon adsorption. J. Colloid Interface Sci. 207, 159–169 (1998)CrossRef

Palmer, J.C., Gubbins, K.E.: Atomistic models for disordered nanoporous carbons using reactive force field. Microporous Mesoporous Mater. 154, 24–37 (2012)CrossRef

Pellenq, R.J.M., Levitz, P.E.: Capillary condensation in disordered mesoporous medium: a grand canonical Monte Carlo study. Mol. Phys. 100, 2059–2077 (2002)CrossRef

Puibasset, J.: Grand canonical, Helmoltz free energy and entropy calculation in heterogeneous cylindrical pores by the grand canonical Monte Carlo simulation method. J. Phys. Chem. B 109, 480–487 (2005)CrossRef

Ravikovitch, P.I., Jagiello, J., Tolles, D., Neimark, A.V.: Improved DFT methods for micropore size characterisation of activated carbons: role of pore wall heterogeneity. In: Extended Abstracts Carbon ‘01, Lexington (2001)

Rowley, L.A., Nicholson, D., Parsonage, N.G.: Grand ensemble Monte Carlo studies of physical adsorption. Mol. Phys. 31, 365–387 (1976)CrossRef

Silvestre-Albero, J., Silvestre-Albero, A., Rodriguez-Reinoso, F., Thommes, M.: Physical characterization of activated carbons with narrow microporosity by nitrogen (77.4 K), carbon dioxide (273 K) and argon (87.3 K) adsorption in combination with immersion calorimetry. Carbon 50, 3128–3133 (2012)CrossRef

Smith, K.L., Smoot, L.D., Fletcher, T.H., Pugmire, R.J.: The Structure and Reaction Processes of Coal. Plenum Press, New York (1994)

Steele, W.A.: The physical interaction of gases with crystalline solids. Surf. Sci. 36, 317–352 (1973)CrossRef

Steele, W.A.: The Interaction of Gases with Solid Surfaces. Pergamon Press, Oxford (1974)

Tenney, C.M., Lastoskie, C.M.: Molecular simulation of carbon dioxide adsorption in chemically and structurally heterogeneous porous carbons. Environ. Prog. 25, 343–354 (2006)CrossRef

Tjatjopoulos, G.J., Feke, D.L., Mann, J.A.: Molecule micropore interaction potentials. J. Phys. Chem. 92, 4006–4007 (1998)CrossRef

van Krevelen, D.W.: Coal, 3rd edn. Elsevier, Amsterdam (1991)

Vishnyakov, A., Piotrovskaya, E.M., Brodskaya, E.N.: Capillary condensation and melting/freezing transitions for methane in slit coal pores. Adsorption 4, 207–224 (1998)CrossRef

Wang, Y., Do, D.D., Nicholson, D.: Study of heat of adsorption across the capillary condensation in cylindrical pores. Colloids Surf. A Physicochem. Eng. Asp. 380, 66–78 (2011)CrossRef

Wang, Z., Yang, F.H., Yang, R.T.: Enhanced hydrogen spillover on carbon surfaces modified by oxygen plasma. J. Phys. Chem. C 114, 1601–1609 (2010)CrossRef

White, C.M., Smith, D.H., Jones, K.L., Goodman, A.L., Jikich, S.A., LaCount, R.B., DuBose, S.B., Ozdemir, E., Morsi, B.I., Schroeder, K.T.: Sequestration of carbon dioxide in coal with enhanced coalbed methane recovery—a review. Energy Fuels 19, 659–724 (2005)CrossRef

Wisniewski, M., Furmaniak, S., Kowalczyk, P., Werengowska, K.M., Rychlicki, G.: Thermodynamics of benzene adsorption on oxidized carbon nanotubes—experimental and simulation studies. Chem. Phys. Lett. 538, 93–98 (2012)CrossRef

Yang, X., Yue, X.: Adsorption of structure Lennard-Jones model fluid in slit-like amorphous silica nanopores. Colloids Surf. A Physicochem. Eng. Asp. 301, 166–173 (2007)CrossRef

Title: Effect of surface functionalities on gas adsorption in microporous carbons: a grand canonical Monte Carlo study
Authors: A. Gotzias
E. Tylianakis
G. Froudakis
Th. Steriotis
Publication date: 01-04-2013
Publisher: Springer US
Published in: Adsorption / Issue 2-4/2013
Print ISSN: 0929-5607
Electronic ISSN: 1572-8757
DOI: https://doi.org/10.1007/s10450-013-9507-6

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