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Adsorption

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10-07-2023

Effect of functional group type and concentration, and pore width of porous carbon on H₂ storage using a grand canonical Monte Carlo simulation: temperature dependence and heat contributions

Authors: Suphakorn Anuchitsakol, Waralee Dilokekunakul, Somboon Chaemchuen, Nikom Klomkliang

Published in: Adsorption | Issue 2/2024

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Abstract

Adsorption of H₂ on functionalized graphite slit-pore at 77 and 298 K was investigated by using a grand canonical Monte Carlo simulation. The physical pore width in a range of micropores was studied. We plotted the adsorbed amount and heat contributions as a function of pore width and pressure. We found that the pore width, pore volume, and functional group play a key role in H₂ uptake in different conditions. Pore widths of 0.65 and 1.0 nm are the optimum widths and play an important role at low pressures while the total pore volume is the key at higher pressures in H₂ gravimetric capacity at a wide temperature range of 77–298 K. However, functional group properties do not play a significant role in H₂ adsorption capacity at 298 K. They play a significant role and become more pronounced at a lower temperature (< 298 K) during low pressures until the functional group becomes saturated by adsorbate. The results obtained with different force fields confirm that N-doped porous carbons are more effective than O-doped porous carbons for enhanced H₂ storage. The heat contribution between H₂ and functional group type is divided into three levels base on the values which is in the order of quaternary-N/pyridinic-N-oxide > pyrrolic-N/carboxyl > hydroxyl/carbonyl. Moreover, the adsorbed amount and all the heats of the higher concentration of functional group are higher than that of lower concentration of functional group. The saturation of the higher concentration of functional group occurs at a higher pressure, thereby indicating the wider pressure range of enhanced H₂ storage. This work provided a new strategy to develop the optimum pore width and suitable functional group type for enhancing H₂ storage in porous carbons.

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Zhang, C., Geng, Z., Cai, M., Zhang, J., Liu, X., Xin, H., Ma, J.: Microstructure regulation of super activated carbon from biomass source corncob with enhanced hydrogen uptake. Int. J. Hydrogen Energy 38(22), 9243–9250 (2013). https://doi.org/10.1016/j.ijhydene.2013.04.163CrossRef

Xia, Y., Yang, Z., Zhu, Y.: Porous carbon-based materials for hydrogen storage: advancement and challenges. J. Mater. Chem. A 1(33), 9365–9381 (2013). https://doi.org/10.1039/C3TA10583KCrossRef

Oh, H., Gennett, T., Atanassov, P., Kurttepeli, M., Bals, S., Hurst, K.E., Hirscher, M.: Hydrogen adsorption properties of platinum decorated hierarchically structured templated carbons. Microporous Mesoporous Mater. 177, 66–74 (2013). https://doi.org/10.1016/j.micromeso.2013.04.020CrossRef

Park, S.-J., Kim, B.-J., Lee, Y.-S., Cho, M.-J.: Influence of copper electroplating on high pressure hydrogen-storage behaviors of activated carbon fibers. Int. J. Hydrogen Energy 33(6), 1706–1710 (2008). https://doi.org/10.1016/j.ijhydene.2008.01.011CrossRef

Czakkel, O., Nagy, B., Dobos, G., Fouquet, P., Bahn, E., László, K.: Static and dynamic studies of hydrogen adsorption on nanoporous carbon gels. Int. J. Hydrogen Energy 44(33), 18169–18178 (2019). https://doi.org/10.1016/j.ijhydene.2019.05.131CrossRef

Zhao, W., Fierro, V., Fernández-Huerta, N., Izquierdo, M.T., Celzard, A.: Hydrogen uptake of high surface area-activated carbons doped with nitrogen. Int. J. Hydrogen Energy 38(25), 10453–10460 (2013). https://doi.org/10.1016/j.ijhydene.2013.06.048CrossRef

Tellez-Juárez, M.C., Fierro, V., Zhao, W., Fernández-Huerta, N., Izquierdo, M.T., Reguera, E., Celzard, A.: Hydrogen storage in activated carbons produced from coals of different ranks: effect of oxygen content. Int. J. Hydrogen Energy 39(10), 4996–5002 (2014). https://doi.org/10.1016/j.ijhydene.2014.01.071CrossRef

Sethia, G., Sayari, A.: Activated carbon with optimum pore size distribution for hydrogen storage. Carbon 99, 289–294 (2016). https://doi.org/10.1016/j.carbon.2015.12.032CrossRef

Yang, S.J., Jung, H., Kim, T., Park, C.R.: Recent advances in hydrogen storage technologies based on nanoporous carbon materials. Prog. Nat. Sci. 22(6), 631–638 (2012). https://doi.org/10.1016/j.pnsc.2012.11.006CrossRef

10.

Stadie, N.P., Vajo, J.J., Cumberland, R.W., Wilson, A.A., Ahn, C.C., Fultz, B.: Zeolite-templated carbon materials for high-pressure hydrogen storage. Langmuir 28(26), 10057–10063 (2012). https://doi.org/10.1021/la302050mCrossRefPubMed

11.

Segakweng, T., Musyoka, N.M., Ren, J., Crouse, P., Langmi, H.W.: Comparison of MOF-5- and Cr-MOF-derived carbons for hydrogen storage application. Res. Chem. Intermed. 42(5), 4951–4961 (2016). https://doi.org/10.1007/s11164-015-2338-1CrossRef

12.

Yang, S.J., Kim, T., Im, J.H., Kim, Y.S., Lee, K., Jung, H., Park, C.R.: MOF-derived hierarchically porous carbon with exceptional porosity and hydrogen storage capacity. Chem. Mater. 24(3), 464–470 (2012). https://doi.org/10.1021/cm202554jCrossRef

13.

Hirscher, M., Panella, B.,Schmitz, B.: Metal-organic frameworks for hydrogen storage. Microporous Mesoporous Mater. 129(3), 335-339 (2010). https://doi.org/10.1016/j.micromeso.2009.06.005

14.

Alonso, J., Cabria, I., López, M.: The storage of hydrogen in nanoporous carbons. J. Mex. Chem. Soc. 56, 261–269 (2012)

15.

Gotzias, A., Tylianakis, E., Froudakis, G., Steriotis, T.: Theoretical study of hydrogen adsorption in oxygen functionalized carbon slit pores. Microporous Mesoporous Mater. 154, 38–44 (2012). https://doi.org/10.1016/j.micromeso.2011.10.011CrossRef

16.

Ghosh, S., Padmanabhan, V.: Adsorption of hydrogen on single-walled carbon nanotubes with defects. Diamond Relat. Mater. 59, 47–53 (2015). https://doi.org/10.1016/j.diamond.2015.09.004ADSCrossRef

17.

Lyu, J., Kudiiarov, A.L.: An overview of the recent progress in modifications of carbon nanotubes for hydrogen adsorption. Nanomaterials 10, 255 (2020). https://doi.org/10.3390/nano10020255CrossRefPubMedPubMedCentral

18.

Jain, V., Kandasubramanian, B.: Functionalized graphene materials for hydrogen storage. J. Mater. Sci. (2020). https://doi.org/10.1007/s10853-019-04150-yCrossRef

19.

Bakhshi, F., Farhadian, N.: Improvement of hydrogen storage capacity on the palladium-decorated N-doped graphene sheets as a novel adsorbent: A hybrid MD-GCMC simulation study. Int. J. Hydrogen Energy (2019). https://doi.org/10.1016/j.ijhydene.2019.04.005CrossRef

20.

Burress, J.W., Gadipelli, S., Ford, J., Simmons, J.M., Zhou, W., Yildirim, T.: Graphene oxide framework materials: Theoretical predictions and experimental results. Angew. Chem. Int. Ed. 49(47), 8902–8904 (2010). https://doi.org/10.1002/anie.201003328CrossRef

21.

Wahiduzzaman, M., Walther, C., Heine, T.: Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects. J. Chem. Phys. 141, 064708 (2014). https://doi.org/10.1063/1.4892670ADSCrossRefPubMed

22.

Fischer, M., Hoffmann, F., Fröba, M.: Molecular simulation of hydrogen adsorption in metal-organic frameworks. Colloids Surf. A: Physicochem. Eng. Asp. 357(1), 35–42 (2010). https://doi.org/10.1016/j.colsurfa.2009.11.025CrossRef

23.

Georgakis, M., Stavropoulos, G., Sakellaropoulos, G.P.: Alteration of graphene based slit pores and the effect on hydrogen molecular adsorption: a simulation study. Microporous Mesoporous Mater. 191, 67–73 (2014). https://doi.org/10.1016/j.micromeso.2014.02.042CrossRef

24.

Cabria, I., López, M.J., Alonso, J.A.: Simulation of the hydrogen storage in nanoporous carbons with different pore shapes. Int. J. Hydrogen Energy 36(17), 10748–10759 (2011). https://doi.org/10.1016/j.ijhydene.2011.05.125CrossRef

25.

Zhang, Z.-Y., Liu, X.-H., Li, H.: The grand canonical Monte Carlo simulation of hydrogen adsorption in single-walled carbon nanotubes. Int. J. Hydrogen Energy 42, 4252 (2017). https://doi.org/10.1016/j.ijhydene.2016.10.077CrossRef

26.

Deeg, K.S., Gutiérrez-Sevillano, J.J., Bueno-Pérez, R., Parra, J.B., Ania, C.O., Doblaré, M., Calero, S.: Insights on the molecular mechanisms of hydrogen adsorption in zeolites. J. Phys. Chem. C 117(27), 14374–14380 (2013). https://doi.org/10.1021/jp4037233CrossRef

27.

Zhao, X.B., Xiao, B., Fletcher, A.J., Thomas, K.M.: Hydrogen adsorption on functionalized nanoporous activated carbons. J. Phys. Chem. B 109(18), 8880–8888 (2005). https://doi.org/10.1021/jp050080zCrossRefPubMed

28.

Sevilla, M., Mokaya, R., Fuertes, A.B.: Ultrahigh surface area polypyrrole-based carbons with superior performance for hydrogen storage. Energy Environ. Sci. 4(8), 2930–2936 (2011). https://doi.org/10.1039/C1EE01608CCrossRef

29.

Masika, E., Mokaya, R.: Hydrogen storage in high surface area carbons with identical surface areas but different pore sizes: Direct demonstration of the effects of pore size. J. Phys. Chem. C 116(49), 25734–25740 (2012). https://doi.org/10.1021/jp3100365CrossRef

30.

Huang, J., Liang, Y., Dong, H., Hu, H., Yu, P., Peng, L., Zheng, M., Xiao, Y., Liu, Y.: Revealing contribution of pore size to high hydrogen storage capacity. Int. J. Hydrogen Energy 43(39), 18077–18082 (2018). https://doi.org/10.1016/j.ijhydene.2018.08.027CrossRef

31.

Das, T.K., Banerjee, S., Sharma, P., Sudarsan, V., Sastry, P.U.: Nitrogen doped porous carbon derived from EDTA: Effect of pores on hydrogen storage properties. Int. J. Hydrogen Energy 43(17), 8385–8394 (2018). https://doi.org/10.1016/j.ijhydene.2018.03.081CrossRef

32.

Sevilla, M., Foulston, R., Mokaya, R.: Superactivated carbide-derived carbons with high hydrogen storage capacity. Energy Environ. Sci. 3(2), 223–227 (2010). https://doi.org/10.1039/B916197JCrossRef

33.

Karki, S., Chakraborty, S.N.: A Monte Carlo simulation study of hydrogen adsorption in slit-shaped pores. Microporous Mesoporous Mater. 317, 110970 (2021). https://doi.org/10.1016/j.micromeso.2021.110970CrossRef

34.

Kowalczyk, P., Gauden, P.A., Terzyk, A.P., Bhatia, S.K.: Thermodynamics of hydrogen adsorption in slit-like carbon nanopores at 77 K. Classical versus path-integral Monte Carlo simulations. Langmuir 23(7), 3666–3672 (2007). https://doi.org/10.1021/la062572oCrossRefPubMed

35.

Poirier, E.: Ultimate H₂ and CH₄ adsorption in slit-like carbon nanopores at 298 K: a molecular dynamics study. RSC Adv. 4(44), 22848–22855 (2014). https://doi.org/10.1039/C4RA02553AADSCrossRef

36.

Wang, Q., Johnson, J.K.: Hydrogen adsorption on graphite and in carbon slit pores from path integral simulations. Mol. Phys. 95(2), 299–309 (1998). https://doi.org/10.1080/00268979809483162ADSCrossRef

37.

Park, M.S., Lee, S.E., Kim, M.I.: Lee YS CO2 adsorption characteristics of slit-pore shaped activated carbon prepared from cokes with high crystallinity. Carbon Lett. 16, 45–50 (2015). https://doi.org/10.5714/CL.2015.16.1.045CrossRef

38.

Guo, J., Morris, J.R., Ihm, Y., Contescu, C.I., Gallego, N.C., Duscher, G., Pennycook, S.J., Chisholm, M.F.: Topological defects: Origin of nanopores and enhanced adsorption performance in nanoporous carbon. Small 8(21), 3283–3288 (2012). https://doi.org/10.1002/smll.201200894CrossRefPubMed

39.

Franklin, R. E.,Randall, J. T.: Crystallite growth in graphitizing and non-graphitizing carbons. Proc. R. Soc. London, Ser. A 209(1097), 196-218 (1997). https://doi.org/10.1098/rspa.1951.0197

40.

Kumar, K.V., Salih, A., Lu, L., Müller, E.A., Rodríguez-Reinoso, F.: Molecular simulation of hydrogen physisorption and chemisorption in nanoporous carbon structures. Adsorpt. Sci. Technol. 29(8), 799–817 (2011). https://doi.org/10.1260/0263-6174.29.8.799CrossRef

41.

Wang, Q., Johnson, J.K.: Molecular simulation of hydrogen adsorption in single-walled carbon nanotubes and idealized carbon slit pores. J. Chem. Phys. 110(1), 577–586 (1998). https://doi.org/10.1063/1.478114ADSCrossRef

42.

Tian, M., Lennox, M.J., O’Malley, A.J., Porter, A.J., Krüner, B., Rudić, S., Mays, T.J., Düren, T., Presser, V., Terry, L.R., Rols, S., Fang, Y., Dong, Z., Rochat, S., Ting, V.P.: Effect of pore geometry on ultra-densified hydrogen in microporous carbons. Carbon 173, 968–979 (2021). https://doi.org/10.1016/j.carbon.2020.11.063CrossRef

43.

Sevilla, M., Fuertes, A.B., Mokaya, R.: Preparation and hydrogen storage capacity of highly porous activated carbon materials derived from polythiophene. Int. J. Hydrogen Energy 36(24), 15658–15663 (2011). https://doi.org/10.1016/j.ijhydene.2011.09.032CrossRef

44.

Gogotsi, Y., Portet, C., Osswald, S., Simmons, J.M., Yildirim, T., Laudisio, G., Fischer, J.E.: Importance of pore size in high-pressure hydrogen storage by porous carbons. Int. J. Hydrogen Energy 34(15), 6314–6319 (2009). https://doi.org/10.1016/j.ijhydene.2009.05.073CrossRef

45.

Schaefer, S., Jeder, A., Sdanghi, G., Gadonneix, P., Abdedayem, A., Izquierdo, M.T., Maranzana, G., Ouederni, A., Celzard, A., Fierro, V.: Oxygen-promoted hydrogen adsorption on activated and hybrid carbon materials. Int. J. Hydrogen Energy 45(55), 30767–30782 (2020). https://doi.org/10.1016/j.ijhydene.2020.08.114CrossRef

46.

Georgakis, M., Stavropoulos, G., Sakellaropoulos, G.P.: Molecular dynamics study of hydrogen adsorption in carbonaceous microporous materials and the effect of oxygen functional groups. Int. J. Hydrogen Energy 32(12), 1999–2004 (2007). https://doi.org/10.1016/j.ijhydene.2006.08.040CrossRef

47.

Darkrim Lamari, F., Levesque, D.: Hydrogen adsorption on functionalized graphene. Carbon 49(15), 5196–5200 (2011). https://doi.org/10.1016/j.carbon.2011.07.036CrossRef

48.

Mirzaei, S., Ahmadpour, A., Shahsavand, A., Nakhaei Pour, A., LotfiKatooli, L., Garmroodi Asil, A., Pouladi, B., Arami-Niya, A.: Experimental and simulation study of the effect of surface functional groups decoration on CH₄ and H₂ storage capacity of microporous carbons. Appl. Surf. Sci. 533, 147487 (2020). https://doi.org/10.1016/j.apsusc.2020.147487CrossRef

49.

Aga, R.S., Fu, C.L., Krčmar, M., Morris, J.R.: Theoretical investigation of the effect of graphite interlayer spacing on hydrogen absorption Phys. Rev. B 76(16), 165404 (2007). https://doi.org/10.1103/PhysRevB.76.165404CrossRef

50.

Akten, E.D., Siriwardane, R., Sholl, D.S.: Monte Carlo simulation of single- and binary-component adsorption of CO₂, N₂, and H₂ in zeolite Na-4A. Energy Fuels 17(4), 977–983 (2003). https://doi.org/10.1021/ef0300038CrossRef

51.

Ohba, T., Kanoh, H.: Intensive edge effects of nanographenes in molecular adsorptions. J. Phys. Chem. Lett. 3(4), 511–516 (2012). https://doi.org/10.1021/jz2016704CrossRefPubMed

52.

Jorge, M., Schumacher, C., Seaton, N.A.: Simulation study of the effect of the chemical heterogeneity of activated carbon on water adsorption. Langmuir 18(24), 9296–9306 (2002). https://doi.org/10.1021/la025846qCrossRef

53.

Psarras, P., He, J., Wilcox, J.: Effect of water on the CO₂ adsorption capacity of amine-functionalized carbon sorbents. Ind. Eng. Chem. Res. 56(21), 6317–6325 (2017). https://doi.org/10.1021/acs.iecr.6b05064CrossRef

54.

Tenney, C.M., Lastoskie, C.M.: Molecular simulation of carbon dioxide adsorption in chemically and structurally heterogeneous porous carbons. Environ. Prog. 25(4), 343–354 (2006). https://doi.org/10.1002/ep.10168CrossRef

55.

Travis, K.P., Gubbins, K.E.: Transport diffusion of oxygen−nitrogen mixtures in graphite pores: A nonequilibrium molecular dynamics (NEMD) study. Langmuir 15(18), 6050–6059 (1999). https://doi.org/10.1021/la981465uCrossRef

56.

Allen, M.P., Tildesley, D.: Computer simulation of liquids. Clarendon, Oxford (1987)

57.

Do, D.D., Herrera, L.F., Do, H.D.: A new method to determine pore size and its volume distribution of porous solids having known atomistic configuration. J. Colloid Interface Sci. 328(1), 110–119 (2008). https://doi.org/10.1016/j.jcis.2008.08.060ADSCrossRefPubMed

58.

David Nicholson, N.P.: Computer simulation and the statistical mechanics of adsorption. Acadamic Press, Cambridge (1982)

59.

Ustinov, E., Tanaka, H., Miyahara, M.: Low-temperature hydrogen-graphite system revisited: Experimental study and Monte Carlo simulation. J. Chem. Phys. 151(2), 024704 (2019). https://doi.org/10.1063/1.5109625ADSCrossRefPubMed

60.

Zhu, Z.W., Zheng, Q.R., Wang, Z.H., Tang, Z., Chen, W.: Hydrogen adsorption on graphene sheets and nonporous graphitized thermal carbon black at low surface coverage. Int. J. Hydrogen Energy 42(29), 18465–18472 (2017). https://doi.org/10.1016/j.ijhydene.2017.04.173CrossRef

61.

Klomkliang, N., Kaewmanee, R., Saimoey, S., Intarayothya, S., Do, D.D., Nicholson, D.: Adsorption of water and methanol on highly graphitized thermal carbon black: the effects of functional group and temperature on the isosteric heat at low loadings. Carbon 99, 361–369 (2016). https://doi.org/10.1016/j.carbon.2015.12.036CrossRef

62.

Dilokekunakul, W., Klomkliang, N., Phadungbut, P., Chaemchuen, S., Supasitmongkol, S.: Effects of functional group concentration, type, and configuration on their saturation of methanol adsorption on functionalized graphite. Appl. Surf. Sci. 501, 144121 (2020). https://doi.org/10.1016/j.apsusc.2019.144121CrossRef

63.

Klomkliang, N., Nantiphar, O., Thakhat, S., Horikawa, T., Nakashima, K., Do, D.D., Nicholson, D.: Adsorption of methanol on highly graphitized thermal carbon black effects of the configuration of functional groups and their interspacing. Carbon 118, 709–722 (2017). https://doi.org/10.1016/j.carbon.2017.04.007CrossRef

64.

Dantas, S., Neimark, A.V.: Coupling structural and adsorption properties of metal–organic frameworks: From pore size distribution to pore type distribution. ACS Appl. Mater. Interfaces 12(13), 15595–15605 (2020). https://doi.org/10.1021/acsami.0c01682CrossRefPubMed

65.

Cimino, R.T., Kowalczyk, P., Ravikovitch, P.I., Neimark, A.V.: Determination of isosteric heat of adsorption by quenched solid density functional theory. Langmuir 33(8), 1769–1779 (2017). https://doi.org/10.1021/acs.langmuir.6b04119CrossRefPubMed

66.

Pantatosaki, E., Papadopoulos, G.K.: On the computation of long-range interactions in fluids under confinement: application to pore systems with various types of spatial periodicity. J. Chem. Phys. 127(16), 164723 (2007). https://doi.org/10.1063/1.2799986ADSCrossRefPubMed

67.

Wang, S., Hou, K., Heinz, H.: Accurate and compatible force fields for molecular oxygen, nitrogen, and hydrogen to simulate gases, electrolytes, and heterogeneous interfaces. J. Chem. Theory Comput. 17(8), 5198–5213 (2021). https://doi.org/10.1021/acs.jctc.0c01132CrossRefPubMed

Title: Effect of functional group type and concentration, and pore width of porous carbon on H2 storage using a grand canonical Monte Carlo simulation: temperature dependence and heat contributions
Authors: Suphakorn Anuchitsakol
Waralee Dilokekunakul
Somboon Chaemchuen
Nikom Klomkliang
Publication date: 10-07-2023
Publisher: Springer US
Published in: Adsorption / Issue 2/2024
Print ISSN: 0929-5607
Electronic ISSN: 1572-8757
DOI: https://doi.org/10.1007/s10450-023-00400-3

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