Adsorption of hydrogen and methane on intrinsic and alkali metal cations-doped Zn2(NDC)2(diPyTz) metal–organic framework using GCMC simulations
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- 作者：Saeid Yeganegi ; Vahid Sokhanvaran
- 关键词：Adsorption ; Metal–organic framework ; Doping ; GCMC simulations
- 刊名：Adsorption
- 出版年：2016
- 出版时间：February 2016
- 年：2016
- 卷：22
- 期：2
- 页码：277-285
- 全文大小：1,425 KB
- 参考文献：Babarao, R., Jiang, J.: Molecular screening of metal-organic frameworks for CO2 storage. Langmuir 24, 6270–6278 (2008)CrossRef
Beatty, A.M.: Open-framework coordination complexes from hydrogen-bonded networks: toward host/guest complexes. Coord. Chem. Rev. 246, 131–143 (2003)CrossRef
Bhatia, S.K., Myers, A.L.: Optimum conditions for adsorptive storage. Langmuir 22, 1688–1700 (2006)CrossRef
Bushnell, J.E., Kemper, P.R., Bowers, M.T.: Na+/K+·(H2) 1,2 clusters: binding energies from theory and experiment. J. Phys. Chem. 98, 2044–2049 (1994)CrossRef
Campaná, C., Mussard, B., Woo, T.K.: Electrostatic potential derived atomic charges for periodic systems using a modified error functional. J. Chem. Theory Comput. 5, 2866–2878 (2009)CrossRef
Celzard, A., Fierro, V.: Preparing a suitable material designed for methane storage: a comprehensive report. Energy Fuels 19, 573–583 (2005)CrossRef
Czaja, A.U., Trukhan, N., Müller, U.: Industrial applications of metal-organic frameworks. Chem. Soc. Rev. 38, 1284–1293 (2009)CrossRef
Dincă, M., Long, J.R.: Hydrogen storage in microporous metal-organic frameworks with exposed metal sites. Angew. Chem. Int. Ed. Engl. 47, 6766–66779 (2008)CrossRef
Dunne, J.A., Rao, M., Sircar, S., Gorte, R.J., Myers, A.L.: Calorimetric heats of adsorption and adsorption isotherms. 2. O2, N2, Ar, CO2, CH4, C2H6, and SF6 on NaX, H-ZSM-5, and Na-ZSM-5 zeolites. Langmuir 12, 5896–5904 (1996)CrossRef
Dybtsev, D.N., Chun, H., Yoon, S.H., Kim, D., Kim, K.: Microporous manganese formate: a simple metal-organic porous material with high framework stability and highly selective gas sorption properties. J. Am. Chem. Soc. 126, 32–33 (2004)CrossRef
Eddaoudi, M., Kim, J., Rosi, N., Vodak, D., Wachter, J., O’Keeffe, M., Yaghi, O.M.: Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage. Science 295, 469–472 (2002)CrossRef
Farha, O.K., Eryazici, I., Jeong, N.C., Hauser, B.G., Wilmer, C.E., Sarjeant, A., Snurr, R.Q., Nguyen, S.T., Yazaydın, A.O., Hupp, J.T.: Metal-organic framework materials with ultrahigh surface areas: is the sky the limit? J. Am. Chem. Soc. 134, 15016–15021 (2012)CrossRef
Frost, H., Düren, T., Snurr, R.Q.: Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks. J. Phys. Chem. B 110, 9565–9570 (2006)CrossRef
Frost, H., Snurr, R.Q.: Design requirements for metal-organic frameworks as hydrogen storage materials. J. Phys. Chem. C 111, 18794–18803 (2007)CrossRef
Gomez, D.A., Toda, J., Sastre, G.: Screening of hypothetical metal-organic frameworks for H2 storage. Phys. Chem. Chem. Phys. 16, 19001–19010 (2014)CrossRef
Goodbody, S.J., Watanabe, K., MacGowan, D., Walton, J.P.R.B., Quirke, N.: Molecular simulation of methane and butane in silicalite. J. Chem. Soc. Faraday Trans. 87, 1951–1958 (1991)CrossRef
Han, S.S., Choi, S.H., Goddard III, W.A.: Improved H2 storage in zeolitic imidazolate frameworks using Li+, Na+, and K+ dopants, with an emphasis on delivery H2 uptake. J. Phys. Chem. C 115, 3507–3512 (2011)CrossRef
Han, S.S., Choi, S.H., Goddard III, W.A.: Zeolitic imidazolate frameworks as H2 adsorbents: Ab initio based grand canonical monte carlo simulation. J. Phys. Chem. C 114, 12039–12047 (2010)CrossRef
Han, S.S., Mendoza-Cortés, J.L., Goddard III, W.A.: Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks. Chem. Soc. Rev. 38, 1460–1476 (2009)CrossRef
Hübner, O., Glöss, A., Fichtner, M., Klopper, W.: On the interaction of dihydrogen with aromatic systems. J. Phys. Chem. A 108, 3019–3023 (2004)CrossRef
Janiak, C.: Engineering coordination polymers towards applications. Dalt. Trans. 14, 2781–2804 (2003)CrossRef
Janiak, C., Vieth, J.K.: MOFs, MILs and more: concepts, properties and applications for porous coordination networks (PCNs). New J. Chem. 34, 2366–2388 (2010)CrossRef
Jung, D.H., Kim, D., Lee, T.B., Choi, S.B., Yoon, J.H., Kim, J., Choi, K., Choi, S.H.: Grand Canonical Monte Carlo simulation study on the catenation effect on hydrogen adsorption onto the interpenetrating metal-organic frameworks. J. Phys. Chem. B 110, 22987–22990 (2006)CrossRef
Kaye, S.S., Dailly, A., Yaghi, O.M., Long, J.R.: Impact of preparation and handling on the hydrogen storage properties of Zn4O(1,4-benzenedicarboxylate)3 (MOF-5). J. Am. Chem. Soc. 129, 14176–14177 (2007)CrossRef
Kesanli, B., Cui, Y., Smith, M.R., Bittner, E.W., Bockrath, B.C., Lin, W.: Highly interpenetrated metal-organic frameworks for hydrogen storage. Angew. Chem. Int. Ed. 44, 72–75 (2005)CrossRef
Keskin, S., Sholl, D.S.: Screening metal-organic framework materials for membrane-based methane/carbon dioxide separations. J. Phys. Chem. C 111, 14055–14059 (2007)CrossRef
Kuppler, R.J., Timmons, D.J., Fang, Q.R., Li, J.R., Makal, T.A., Young, M.D., Yuan, D., Zhao, D., Zhuang, W., Zhou, H.C.: Potential applications of metal-organic frameworks. Coord. Chem. Rev. 253, 3042–3066 (2009)CrossRef
Li, H., Eddaoudi, M., O’Keeffe, M., Yaghi, O.M.: Design and synthesis of an exceptionally stable and highly porous metal-organic framework. Nature 402, 276–279 (1999)CrossRef
Li, J.R., Kuppler, R.J., Zhou, H.C.: Selective gas adsorption and separation in metal-organic frameworks. Chem. Soc. Rev. 38, 1477–14504 (2009)CrossRef
Li, Y., Yang, R.T.: Hydrogen storage in low silica type X zeolites. J. Phys. Chem. B 110, 17175–17181 (2006)CrossRef
Liu, B., Yang, Q., Xue, C., Zhong, C., Chen, B., Smit, B.: Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: a molecular simulation study. J. Phys. Chem. C 112, 9854–9860 (2008)CrossRef
Meek, S.T., Greathouse, J.A., Allendorf, M.D.: Metal-organic frameworks: a rapidly growing class of versatile nanoporous materials. Adv. Mater. 23, 249–267 (2011)CrossRef
Mu, W., Liu, D., Zhong, C.: A computational study of the effect of doping metals on CO2/CH4 separation in metal-organic frameworks. Microporous Mesoporous Mater. 143, 66–72 (2011)CrossRef
Mueller, T., Ceder, G.: A density functional theory study of hydrogen adsorption in MOF-5. J. Phys. Chem. B 109, 17974–17983 (2005)CrossRef
Mulfort, K.L., Hupp, J.T.: Alkali metal cation effects on hydrogen uptake and binding in metal-organic frameworks. Inorg. Chem. 47, 7936–7938 (2008)CrossRef
Mulfort, K.L., Wilson, T.M., Wasielewski, M.R., Hupp, J.T.: Framework reduction and alkali-metal doping of a triply catenating metal-organic framework enhances and then diminishes H2 uptake. Langmuir 25, 503–508 (2009)CrossRef
Muris, M., Dupont-Pavlovsky, N., Bienfait, M., Zeppenfeld, P.: Where are the molecules adsorbed on single-walled nanotubes? Surf. Sci. 492, 67–74 (2001)CrossRef
Park, K.S., Ni, Z., Côté, A.P., Choi, J.Y., Huang, R., Uribe-Romo, F.J., Chae, H.K., O’Keeffe, M., Yaghi, O.M.: Exceptional chemical and thermal stability of zeolitic imidazolate frameworks. Proc. Natl. Acad. Sci. USA Early Ed. 103, 10186–10191 (2006)CrossRef
Quinn, D.F., MacDonald, J.A.: Natural gas storage. Carbon 30, 1097–1103 (1992)CrossRef
Rappé, A.K., Casewit, C.J., Colwell, K.S., Goddard Iii, W.A., Skiff, W.M.: UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 114, 10024–10035 (1992)CrossRef
Robin, A.Y., Fromm, K.M.: Coordination polymer networks with O- and N-donors: what they are, why and how they are made. Coord. Chem. Rev. 250, 2127–2157 (2006)CrossRef
Rowsell, J.L.C., Yaghi, O.M.: Effects of functionalization, catenation, and variation of the metal oxide and organic linking units on the low-pressure hydrogen adsorption properties of metal-organic frameworks. J. Am. Chem. Soc. 128, 1304–1315 (2006)CrossRef
Rowsell, J.L.C., Yaghi, O.M.: Strategies for hydrogen storage in metal-organic frameworks. Angew. Chem. Int. Ed. 44, 4670–4679 (2005)CrossRef
Schlapbach, L., Zuttel, A.: Hydrogen-storage materials for mobile applications. Nature 414, 353–358 (2001)CrossRef
Sculley, J., Yuan, D., Zhou, H.C.: The current status of hydrogen storage in metal-organic frameworks-updated. Energy Environ. Sci. 4, 2721–2735 (2011)CrossRef
Spencer, E.C., Howard, J.A., McIntyre, G.J., Rowsell, J.L., Yaghi, O.M.: Determination of the hydrogen absorption sites in Zn4O (1,4-benzenedicarboxylate) by single crystal neutron diffraction. Chem. Commun. 3, 278–280 (2006)CrossRef
Staudt, R., Herbst, A., Beutekamp, S., Harting, P.: Adsorption of pure gases and mixtures on porous solids up to high pressures. Adsorption 11, 379–384 (2005)CrossRef
Stergiannakos, T., Tylianakis, E., Klontzas, E., Trikalitis, P.N., Froudakis, G.E.: Hydrogen storage in novel Li-doped corrole metal-organic frameworks. J. Phys. Chem. C 116, 8359–8363 (2012)CrossRef
Suh, M.P., Park, H.J., Prasad, T.K., Lim, D.: Hydrogen storage in metal-organic frameworks. Chem. Rev. 112, 782–835 (2012)CrossRef
Sun, D., Ma, S., Ke, Y., Collins, D.J., Zhou, H.C.: An interweaving MOF with high hydrogen uptake. J. Am. Chem. Soc. 128, 3896–3897 (2006)CrossRef
Vitillo, J.G., Damin, A., Zecchina, A., Ricchiardi, G.: Theoretical characterization of dihydrogen adducts with alkaline cations. J. Chem. Phys. 122, 114311–114320 (2005)CrossRef
Wenzel, S.E., Fischer, M., Hoffmann, F., Fröba, M.: Highly porous metal-organic framework containing a novel organosilicon linker: a promising material for hydrogen storage. Inorg. Chem. 48, 6559–6565 (2009)CrossRef
Wilmer, C.E., Leaf, M., Lee, C.Y., Farha, O.K., Hauser, B.G., Hupp, J.T., Snurr, R.Q.: Large-scale screening of hypothetical metal-organic frameworks. Nat. Chem. 4, 83–89 (2012)CrossRef
Wu, D., Wang, C., Liu, B., Liu, D., Yang, Q., Zhong, C.: Large-scale computational screening of metal-organic frameworks for CH4/H2 separation. AIChE J. 58, 2078–2084 (2012)CrossRef
Xiang, Z., Hu, Z., Yang, W., Cao, D.: Lithium doping on metal-organic frameworks for enhancing H2 storage. Int. J. Hydrog. Energy 37, 946–950 (2012)CrossRef
Yaghi, O.M., Li, Q.: Reticular chemistry and metal-organic frameworks for clean energy. MRS Bull. 34, 682–690 (2009)CrossRef
Yazaydin, A.O., Snurr, R.Q., Park, T.H., Koh, K., Liu, J., LeVan, M.D., Benin, A.I., Jakubczak, P., Lanuza, M., Galloway, D.B., Low, J.J., Willis, R.R.: Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach. J. Am. Chem. Soc. 131, 18198–18199 (2009)CrossRef
Yeganegi, S., Sokhanvaran, V.: Ab initio study of hydrogen adsorption on Zn2(NDC)2(diPyTz) metal-organic framework decorated with alkali and alkaline earth metal cations. Int. J. Hydrog. Energy 39, 14008–14017 (2014)CrossRef
Zhang, Y.J., Liu, T., Kanegawa, S., Sato, O.: Interconversion between a nonporous nanocluster and a microporous coordination polymer showing selective gas adsorption. J. Am. Chem. Soc. 132, 912–913 (2010)CrossRef
Zhou, W.: Methane storage in porous metal-organic frameworks: current records and future perspectives. Chem. Rec. 10, 200–204 (2010)CrossRef
Zubizarreta, L., Gomez, E.I., Arenillas, A., Ania, C.O., Parra, J.B., Pis, J.J.: H2 storage in carbon materials. Adsorption 14, 557–566 (2008)CrossRef - 作者单位：Saeid Yeganegi (1)
Vahid Sokhanvaran (1)
1. Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Surfaces and Interfaces and Thin Films
Industrial Chemistry and Chemical Engineering
Engineering Thermodynamics and Transport Phenomena - 出版者：Springer Netherlands
- ISSN：1572-8757
文摘
In this study, the adsorption of hydrogen and methane on the Zn2(NDC)2(diPyTz) [(NDC = 2,6-naphthalenedicarboxylate, diPyTz = di-3,6-(4-pyridyl)-1,2,4,5-tetrazine)] metal–organic framework (MOF) and the effect of its doping with alkali metal cations (Li+, Na+, K+) were investigated using Grand Canonical Monte Carlo simulations. The results indicated that the triply catenating Zn2(NDC)2(diPyTz), possessing small pores preferentially adsorbed hydrogen. Doping of Zn2(NDC)2(diPyTz) with alkali metal cations enhanced the hydrogen adsorption on the MOF. However, this enhancement became weaker as the atomic number of metal cation increased. The simulation results showed that the hydrogen adsorption on the Li+-doped Zn2(NDC)2(diPyTz) was almost 2.35 times greater than that of the corresponding undoped MOF at low pressure and room temperature. This suggests that the doping of MOFs with alkali metal cations especially lithium is a desired strategy for hydrogen storage. Furthermore, the results revealed that the adsorption of hydrogen on the Zn2(NDC)2(diPyTz) was higher than that of methane at room temperature. Keywords Adsorption Metal–organic framework Doping GCMC simulations