Study of HKUST (Copper benzene-1,3,5-tricarboxylate, Cu-BTC MOF)-1 metal organic frameworks for CH4 adsorption: An experimental Investigation with GCMC (grand canonical Monte-carlo) simulation

Energy - Tập 76 - Trang 419-427 - 2014
Baichuan Sun1, Sibnath Kayal1, Anutosh Chakraborty1
1School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Republic of Singapore

Tài liệu tham khảo

Lucena, 2013, Molecular simulation of the accumulation of alkanes from natural gas in carbonaceous materials, Carbon N. Y, 61, 624, 10.1016/j.carbon.2013.05.046 Gándara, 2014, High methane storage capacity in aluminum metal-organic frameworks, J Am Chem Soc, 136, 5271, 10.1021/ja501606h Roszak, 2013, Exergy analysis of combined simultaneous liquid natural gas vaporization and adsorbed natural gas cooling, Fuel, 111, 755, 10.1016/j.fuel.2013.03.074 Mason, 2014, Evaluating metal–organic frameworks for natural gas storage, Chem Sci, 5, 32, 10.1039/C3SC52633J Zhou, 2009, Fundamentals of high pressure adsorption, Langmuir, 25, 13461, 10.1021/la901956g Vasiliev, 2000, Adsorbed natural gas storage and transportation vessels, Int J Therm Sci, 39, 1047, 10.1016/S1290-0729(00)01178-9 Rodríguez-Reinoso, 2008, Correlation of methane uptake with microporosity and surface area of chemically activated carbons, Microporous Mesoporous Mater, 115, 603, 10.1016/j.micromeso.2008.03.002 Najibi, 2008, Methane/natural gas storage and delivered capacity for activated carbons in dry and wet conditions, Fuel, 87, 7, 10.1016/j.fuel.2007.03.044 Inomata, 2002, Natural gas storage in activated carbon pellets without a binder, Carbon N Y, 40, 87, 10.1016/S0008-6223(01)00084-7 Chui, 1999, A chemically functionalizable nanoporous material [Cu3(TMA)2(H2O)3]n, Science, 283, 1148, 10.1126/science.283.5405.1148 Li, 1999, Design and synthesis of an exceptionally stable and highly porous metal-organic framework, Nature, 402, 276, 10.1038/46248 Babarao, 2007, Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1: a comparative study from Monte Carlo simulation, Langmuir, 23, 659, 10.1021/la062289p Düren, 2004, Design of new materials for methane storage, Langmuir, 20, 2683, 10.1021/la0355500 Frost, 2006, Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks, J Phys Chem B, 110, 9565, 10.1021/jp060433+ Wilmer, 2012, Large-scale screening of hypothetical metal-organic frameworks, Nat Chem, 4, 83, 10.1038/nchem.1192 Rezk, 2012, Characterisation of metal organic frameworks for adsorption cooling, Int J Heat Mass Transf, 55, 7366, 10.1016/j.ijheatmasstransfer.2012.07.068 Peng, 2013, Methane storage in metal-organic frameworks: current records, surprise findings, and challenges, J Am Chem Soc, 135, 11887, 10.1021/ja4045289 Wu, 2010, Metal-organic frameworks with exceptionally high methane uptake: where and how is methane stored?, Chemistry, 16, 5205, 10.1002/chem.200902719 Getzschmann, 2010, Methane storage mechanism in the metal-organic framework Cu3(btc)2: an in situ neutron diffraction study, Microporous Mesoporous Mater, 136, 50, 10.1016/j.micromeso.2010.07.020 Zeitler, 2012, Grand canonical monte carlo simulation of low-pressure methane adsorption in nanoporous framework materials for sensing applications, J Phys Chem C, 116, 3492, 10.1021/jp208596e Houndonougbo, 2013, A combined experimental–computational investigation of methane adsorption and selectivity in a series of isoreticular zeolitic imidazolate frameworks, J Phys Chem C, 117, 10326, 10.1021/jp3096192 Getman, 2012, Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks, Chem Rev, 112, 703, 10.1021/cr200217c Frenkel, 1997 Karra, 2008, Effect of open metal sites on adsorption of polar and nonpolar molecules in metal-organic framework Cu-BTC, Langmuir, 24, 8620, 10.1021/la800803w Chakraborty, 2006, On the thermodynamic modeling of the isosteric heat of adsorption and comparison with experiments, Appl Phys Lett, 89, 171901, 10.1063/1.2360925 Chakraborty, 2009, Theoretical insight of physical adsorption for a single-component adsorbent+adsorbate system: I. thermodynamic property surfaces, Langmuir, 25, 2204, 10.1021/la803289p Gupta, 2003, Object-oriented programming paradigms for molecular modeling, Mol Simul, 29, 29, 10.1080/0892702031000065719 Kühn, 1967, A generalized potential theory of adsorption, J Colloid Interface Sci, 23, 563, 10.1016/0021-9797(67)90202-0 Rappé, 1992, UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations, J Am Chem Soc, 2, 10024, 10.1021/ja00051a040 Martin, 1998, Transferable potentials for phase equilibria. 1. United-atom description of n -alkanes, J Phys Chem B, 5647, 2569, 10.1021/jp972543+ Guo, 2010, Molecular simulation for adsorption and separation of CH4/H2 in zeolitic imidazolate frameworks, J Phys Chem C, 12158, 10.1021/jp908978q Talu, 2001, Molecular simulation of adsorption: Gibbs dividing surface and comparison with experiment, AIChE J, 47, 1160, 10.1002/aic.690470521 Düren, 2007, Calculating geometric surface areas as a characterization tool for metal−organic frameworks, J Phys Chem C, 111, 15350, 10.1021/jp074723h Snurr, 1993, Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical monte carlo simulations with biased insertions, J Phys Chem, 13742, 10.1021/j100153a051 Rahman, 2010, Experimental adsorption isotherm of methane onto activated carbon at sub- and supercritical temperatures, J Chem Eng Data, 55, 4961, 10.1021/je1005328