Gas adsorption and separation in metal-organic framework: application of classical density functional theory

doi:10.11949/j.issn.0438-1157.20151403

Abstract

Abstract:

This article reviews the recent progress on predicting the adsorption properties of metal-organic framework by using classical density functional theory and focused on the application of the classical density functional theory to the high-throughput screening, which is accelerated by Fast Fourier Transform. Comparing to the conventional molecular simulations, the advantage of the accelerated classical density functional theory is the calculation speed, especially for simple small molecule systems, which makes the high-throughput screening on MOF materials feasible. However, it appears that there is a lack of efficient method to deal with the complicated molecules. How to construct a reasonable free energy functional of complicated fluid is the main challenge to state of art classical density functional theory.

Key words: metal-organic framework, classical density functional theory, adsorption, statistical thermodynamics, gas

摘要：

回顾了近年来经典密度泛函理论在预测金属-有机骨架材料吸附特性方面的研究进展,重点介绍了经过快速傅里叶变换加速后的经典密度泛函理论在MOF吸附材料的大规模筛选方面的应用。相较传统的计算机分子模拟,加速后的经典密度泛函理论的优势在于计算效率,对于简单的小分子气体系统尤其具有优势,对MOF吸附材料进行大规模筛选是可行的;但对于对复杂分子的处理尚没有特别有效的方法,如何合理构建复杂流体自由能泛函是它面临的主要挑战。

关键词: 金属-有机骨架, 经典密度泛函理论, 吸附(作用), 统计热力学, 气体

CLC Number:

O642.4

LIU Yu, ZHAO Shuangliang, HU Jun, LIU Honglai. Gas adsorption and separation in metal-organic framework: application of classical density functional theory[J]. CIESC Journal, 2016, 67(1): 89-96.

刘宇, 赵双良, 胡军, 刘洪来. 气体在金属-有机骨架材料中的吸附分离:经典密度泛函理论的应用[J]. 化工学报, 2016, 67(1): 89-96.

References 47

[1]	YOUNG K M, MILLER T M, WRIGHTON M S. Comparison of the thermal and photochemical reactions of (.eta.1-cyclopentadienyl) rhenium pentacarbonyl and (.eta.1-9-fluorenyl)rhenium pentacarbonyl: nonthermal chemical reactions from the lowest excited state [J]. Journal of the American Chemical Society, 1990, 112(4): 1529-1537.
[2]	FUJITA M, KWON Y J, WASHIZU S, et al. Preparation, clathration ability, and catalysis of a two-dimensional square network material composed of cadmium (Ⅱ) and 4,4'-bipyridine [J]. Journal of the American Chemical Society, 1994, 116(3): 1151-1152.
[3]	VENKATARAMAN D, GARDNER G B, LEE S, et al. Zeolite-like behavior of a coordination network [J]. Journal of the American Chemical Society, 1995, 117(46): 11600-11601.
[4]	FARHA O K, YAZAYD?N A Ö, ERYAZICI I, et al. De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities [J]. Nature Chemistry, 2010, 2(11): 944-948.
[5]	FERNANDEZ M, WOO T K, WILMER C E, et al. Large-scale quantitative structure-property relationship (QSPR) analysis of methane storage in metal-organic frameworks [J]. Journal of Physical Chemistry C, 2013, 117(15): 7681-7689.
[6]	MA Q T, YANG Q Y, GHOUFI A, et al. Guest-modulation of the mechanical properties of flexible porous metal-organic frameworks [J]. Journal of Materials Chemistry A, 2014, 2(25): 9691-9698.
[7]	ZHANG L L, HU Z Q, JIANG J W. Sorption-induced structural transition of zeolitic imidazolate framework-8: a hybrid molecular simulation study [J]. Journal of the American Chemical Society, 2013, 135(9): 3722-3728.
[8]	ZHANG L L, WU G, JIANG J W. Adsorption and diffusion of CO2 and CH4 in zeolitic imidazolate framework-8: effect of structural flexibility [J]. Journal of Physical Chemistry C, 2014, 118(17): 8788-8794.
[9]	ROSENFELD Y. Free-energy model for the inhomogeneous hard-sphere fluid mixture and density-functional theory of freezing [J]. Phys. Rev. Lett., 1989, 63(9): 980-983.
[10]	ROSENFELD Y. Phase separation of asymmetric binary hard-sphere fluids: self-consistent density functional theory [J]. Physical Review Letters, 1994, 72(24): 3831-3834.
[11]	YU Y X, WU J Z. Structures of hard-sphere fluids from a modified fundamental-measure theory [J]. Journal of Chemical Physics, 2002, 117(22): 10156-10164.
[12]	PARR R G. Density-functional Theory of Atoms and Molecules [M]. New York, Oxford: Oxford University Press, 1989.
[13]	KIERLIK E, ROSINBERG M L. Density-functional theory for inhomogeneous fluids — adsorption of binary mixtures [J]. Physical Review A, 1991, 44(8): 5025-5037.
[14]	LIU Y, LIU H L, HU Y, et al. Density functional theory for adsorption of gas mixtures in metal-organic frameworks [J]. Journal of Physical Chemistry B, 2010, 114(8): 2820-2827.
[15]	FU J, LIU Y, TIAN Y, et al. Density functional methods for fast screening of metal-organic frameworks for hydrogen storage [J]. Journal of Physical Chemistry C, 2015, 119: 5374-5385.
[16]	YU Y X, YOU F Q, TANG Y P, et al. Structure and adsorption of a hard-core multi-Yukawa fluid confined in a slitlike pore: grand canonical Monte Carlo simulation and density functional study [J]. Journal of Physical Chemistry B, 2006, 110(1): 334-341.
[17]	TANG Y P, LU B C Y. Analytical description of the Lennard-Jones fluid and its application [J]. AIChE Journal, 1997, 43(9): 2215-2226.
[18]	NEIMARK A V, RAVIKOVITCH P I. Capillary condensation in MMS and pore structure characterization [J]. Microporous and Mesoporous Materials, 2001, 44: 697-707.
[19]	YU Y X. A novel weighted density functional theory for adsorption, fluid-solid interfacial tension, and disjoining properties of simple liquid films on planar solid surfaces [J]. Journal of Chemical Physics, 2009, 131(2): 024704.
[20]	SIDERIUS D W, GELB L D. Predicting gas adsorption in complex microporous and mesoporous materials using a new density functional theory of finely discretized lattice fluids [J]. Langmuir, 2009, 25(3): 1296-1299.
[21]	LIU Y, LIU H L, HU Y, et al. Development of a density functional theory in three-dimensional nanoconfined space: H2 storage in metal organic frameworks [J]. Journal of Physical Chemistry B, 2009, 113(36): 12326-12331.
[22]	BORAH B, ZHANG H, SNURR R Q. Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage [J]. Chemical Engineering Science, 2015, 124: 135-143.
[23]	KIM K C, MOGHADAM P Z, FAIREN-JIMENEZ D, et al. Computational screening of metal catecholates for ammonia capture in metal-organic frameworks [J]. Industrial & Engineering Chemistry Research, 2015, 54(13): 3257-3267.
[24]	SIMON C M, KIM J, GOMEZ-GUALDRON D A, et al. The materials genome in action: identifying the performance limits for methane storage [J]. Energy & Environmental Science, 2015, 8(4): 1190-1199.
[25]	ZHANG H D, DERIA P, FARHA O K, et al. A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal-organic frameworks [J]. Energy & Environmental Science, 2015, 8(5): 1501-1510.
[26]	CHUNG Y G, CAMP J, HARANCZYK M, et al. Computation-ready, experimental metal-organic frameworks: a tool to enable high-throughput screening of nanoporous crystals [J]. Chemistry of Materials, 2014, 26(21): 6185-6192.
[27]	COLON Y J, SNURR R Q. High-throughput computational screening of metal-organic frameworks [J]. Chemical Society Reviews, 2014, 43(16): 5735-5749.
[28]	GOMEZ-GUALDRON D A, GUTOV O V, KRUNGLEVICIUTE V, et al. Computational design of metal-organic frameworks based on stable zirconium building units for storage and delivery of methane [J]. Chemistry of Materials, 2014, 26(19): 5632-5639.
[29]	LIU D H, ZHONG C L. Understanding gas separation in metal-organic frameworks using computer modeling [J]. Journal of Materials Chemistry, 2010, 20(46): 10308-10318.
[30]	WU D, WANG C C, LIU B, et al. Large-scale computational screening of metal-organic frameworks for CH4/H2 separation [J]. AIChE Journal, 2012, 58(7): 2078-2084.
[31]	LI Z J, XIAO G, YANG Q Y, et al. Computational exploration of metal-organic frameworks for CO2/CH4 separation via temperature swing adsorption [J]. Chemical Engineering Science, 2014, 120: 59-66.
[32]	LIU Y, ZHAO S L, LIU H L, et al. High-throughput and comprehensive prediction of H2 adsorption in metal-organic frameworks under various conditions [J]. AIChE Journal, 2015, 61(9): 2951-2957. DOI: 10.1002/aic.14842.
[33]	LIU Y, GUO F Y, HU J, et al. Screening of desulfurization adsorbent in metal-organic frameworks: a classical density functional approach [J]. Chemical Engineering Science, 2015, 137(1): 170-177.
[34]	SKOULIDAS A I, SHOLL D S. Transport diffusivities of CH4, CF4, He, Ne, Ar, Xe, and SF6 in silicalite from atomistic simulations [J]. Journal of Physical Chemistry B, 2002, 106(19): 5058-5067.
[35]	BABARAO R, JIANG J W. Diffusion and separation of CO2 and CH4 in silicalite, C-168 Schwarzite,and IRMOF-1: a comparative study from molecular dynamics simulation [J]. Langmuir, 2008, 24(10): 5474-5484.
[36]	SKOULIDAS A I, SHOLL D S. Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations [J]. Journal of Physical Chemistry B, 2005, 109(33): 15760-15768.
[37]	ROSENFELD Y. Relation between transport-coefficients and internal entropy of simple systems [J]. Physical Review A, 1977, 15(6): 2545-2549.
[38]	DZUGUTOV M. A universal scaling law for atomic diffusion in condensed matter [J]. Nature, 1996, 381(6578): 137-139.
[39]	DZUGUTOV M. Anomalous slowing down in the metastable liquid of hard spheres [J]. Physical Review E, 2002, 65(3): 032501.
[40]	ROSENFELD Y. A quasi-universal scaling law for atomic transport in simple fluids [J]. Journal of Physics-Condensed Matter, 1999, 11(28): 5415-5427.
[41]	MITTAL J, ERRINGTON J R, TRUSKETT T M. Relationships between self-diffusivity, packing fraction, and excess entropy in simple bulk and confined fluids [J]. Journal of Physical Chemistry B, 2007, 111(34): 10054-10063.
[42]	VAZ R V, MAGALHAES A L, FERNANDES D L A, et al. Universal correlation of self-diffusion coefficients of model and real fluids based on residual entropy scaling law [J]. Chemical Engineering Science, 2012, 79: 153-162.
[43]	CARMER J, GOEL G, POND M J, et al. Enhancing tracer diffusivity by tuning interparticle interactions and coordination shell structure [J]. Soft Matter, 2012, 8(15): 4083-4089.
[44]	HE P, LI H Q, HOU X J. Excess-entropy scaling of dynamics for methane in various nanoporous materials [J]. Chemical Physics Letters, 2014, 593: 83-88.
[45]	HE P, LIU H, ZHU J Q, et al. Tests of excess entropy scaling laws for diffusion of methane in silica nanopores [J]. Chemical Physics Letters, 2012, 535: 84-90.
[46]	CHOPRA R, TRUSKETT T M, ERRINGTON J R. Excess-entropy scaling of dynamics for a confined fluid of dumbbell-shaped particles [J]. Physical Review E, 2010, 82(4): 041201.
[47]	LIU Y, FU J, WU J Z. Excess-entropy scaling for gas diffusivity in nanoporous materials [J]. Langmuir, 2013, 29(42): 12997-13002.