Citation: Liu Zhilu, Li Wei, Liu Hao, Zhuang Xudong, Li Song. Research Progress of High-throughput Computational Screening of Metal-Organic Frameworks[J]. Acta Chimica Sinica, ;2019, 77(4): 323-339. doi: 10.6023/A18120497 shu

Research Progress of High-throughput Computational Screening of Metal-Organic Frameworks

Liu Zhilu ^a,b ,
Li Wei ^a,b,† ,
Liu Hao ^b ,
Zhuang Xudong ^b ,
Li Song ^a,b,,

a.
China-EU Institute for Clean and Renewable Energy, Huazhong University of Science and Technology, Wuhan 430074
b.
State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074

Corresponding author: Li Song, songli@hust.edu.cn
Received Date: 12 December 2018
Available Online: 8 April 2019
Fund Project: Double first-class research funding of China-EU Institute for Clean and Renewable Energy ICARE-RP-2018-HYDRO-001Project supported by the National Natural Science Foundation of China (No. 51606081) and Double first-class research funding of China-EU Institute for Clean and Renewable Energy (No. ICARE-RP-2018-HYDRO-001)the National Natural Science Foundation of China 51606081

Figures(13)

During the past decades, extensive investigations on metal-organic frameworks (MOFs) with ultrahigh surface area for gas adsorption and separation have been reported. With the increasing number of possible MOFs, it has been a great challenge to discover high-performing MOFs of interest from numerous structures. High-throughput computational screening (HTCS) is a powerful tool to accelerate the development of MOFs for application of interest and explores the quantitative structure-property relationship (QSPR) to facilitate the rational design of top-performing MOFs. In this review, we summarize the MOF databases used for HTCS, mainly including MOFs collected from experimentally synthesized MOFs (i.e. eMOFs), and the hypothetical MOFs constructed by computer-aided tools (i.e. hMOFs). Moreover, there are currently two important screening strategies, molecular simulation and machine learning-based HTCS. A vast majority of HTCS have been performed by molecular simulations including grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations, in which the accuracy of force field parameters play a criticl role in the reliability of HTCS. GCMC is able to predict the adsorption performance of MOFs such as adsorption capacity, selectivity and heat of adsorption, whereas MD is commonly used to estimate the dynamic property of adsorbates, e.g. diffusion coefficient and permeability. Additionally, lattice GCMC and classical density functional theory (cDFT) are also highlighted for computational screening of MOFs in this review. Machine learning consisting of various algorithms is a recently developed strategy with high efficiency and low computational cost, which is a more powerful and promising technique in future. At last, the investigations on the utilization of HTCS in CH₄ storage, H₂ storage, CO₂ capture and gas separation were outlined. By reviewing the recent research progress in HTCS, we pointed out the current challenges and opportunities for the furture development of HTCS for MOFs, which will be the major engine for the commercialization of MOFs in various applications of interests.
- metal-organic framework,
- computational screening,
- molecular simulation,
- machine learning,
- adsorption and separation
1. [1]
  Li, H.; Eddaoudi, M.; O'Keeffe, M.; Yaghi, O. M. Nature 1999, 402, 276. doi: 10.1038/46248
2. [2]
  O'Keeffe, M.; Peskov, M. A.; Ramsden, S. J.; Yaghi, O. M. Acc. Chem. Res. 2008, 41, 1782. doi: 10.1021/ar800124u
3. [3]
  Férey, G. Chem. Soc. Rev. 2008, 37, 191. doi: 10.1039/B618320B
4. [4]
  Horike, S.; Shimomura, S.; Kitagawa, S. Nat. Chem. 2009, 1, 695. doi: 10.1038/nchem.444
5. [5]
  Murray, L. J.; Dinca, M.; Long, J. R. Chem. Soc. Rev. 2009, 38, 1294. doi: 10.1039/b802256a
6. [6]
  Sculley, J.; Yuan, D.; Zhou, H. C. Energy Environ. Sci. 2011, 4, 2721. doi: 10.1039/c1ee01240a
7. [7]
  Li, J. R.; Kuppler, R. J.; Zhou, H. C. Chem. Soc. Rev. 2009, 38, 1477. doi: 10.1039/b802426j
8. [8]
  Verma, S.; Mishra, A. K.; Kumar, J. Acc. Chem. Res. 2010, 43, 79. doi: 10.1021/ar9001334
9. [9]
  Li, J. R.; Sculley, J.; Zhou, H. C. Chem. Rev. 2012, 112, 869. doi: 10.1021/cr200190s
10. [10]
  Bae, Y. S.; Snurr, R. Q. Angew. Chem. 2011, 50, 11586. doi: 10.1002/anie.201101891
11. [11]
  Allendorf, M. D.; Bauer, C. A.; Bhakta, R. K.; Houk, R. J. Chem. Soc. Rev. 2009, 38, 1330. doi: 10.1039/b802352m
12. [12]
  Kreno, L. E.; Leong, K.; Farha, O. K.; Allendorf, M.; Van Duyne, R. P.; Hupp, J. T. Chem. Rev. 2012, 112, 1105. doi: 10.1021/cr200324t
13. [13]
  Horcajada, P.; Serre, C.; Vallet-Regí, M.; Sebban, M.; Taulelle, F.; Férey, G. Angew. Chem. 2006, 118, 6120. doi: 10.1002/(ISSN)1521-3757
14. [14]
  Rocca, J. D.; Liu, D. M.; Lin, W. B. Acc. Chem. Res. 2011, 44, 957. doi: 10.1021/ar200028a
15. [15]
  Bernini, M. C.; Fairen-Jimenez, D.; Pasinetti, M.; Ramirez-Pastor, A. J.; Snurr, R. Q. J. Mater. Chem. B 2014, 2, 766. doi: 10.1039/C3TB21328E
16. [16]
  Kent, C. A.; Mehl, B. P.; Ma, L.; Papanikolas, J. M.; Meyer, T. J.; Lin, W. B. J. Am. Chem. Soc. 2010, 132, 12767. doi: 10.1021/ja102804s
17. [17]
  Kent, C. A.; Liu, D.; Ma, L.; Papanikolas, J. M.; Meyer, T. J.; Lin, W. B. J. Am. Chem. Soc. 2011, 133, 12940. doi: 10.1021/ja204214t
18. [18]
  Lee, C. Y.; Farha, O. K.; Hong, B. J.; Sarjeant, A. A.; Nguyen, S. T.; Hupp, J. T. J. Am. Chem. Soc. 2011, 133, 15858.
19. [19]
  Farrusseng, D.; Aguado, S.; Pinel, C. Angew. Chem. 2009, 48, 7502. doi: 10.1002/anie.v48:41
20. [20]
  Ma, L.; Abney, C.; Lin, W. B. Chem. Soc. Rev. 2009, 38, 1248. doi: 10.1039/b807083k
21. [21]
  Lee, J.; Farha, O. K.; Roberts, J.; Scheidt, K. A.; Nguyen, S. T.; Hupp, J. T. Chem. Soc. Rev. 2009, 38, 1450. doi: 10.1039/b807080f
22. [22]
  Farha, O. K.; Shultz, A. M.; Sarjeant, A. A.; Nguyen, S. T.; Hupp, J. T. J. Am. Chem. Soc. 2011, 133, 5652. doi: 10.1021/ja111042f
23. [23]
  Colón, Y. J.; Fairen-Jimenez, D.; Wilmer, C. E.; Snurr, R. Q. J. Phys. Chem. C 2014, 118, 5383. doi: 10.1021/jp4122326
24. [24]
  de Pablo, J. J.; Jones, B.; Kovacs, C. L.; Ozolins, V.; Ramirez, A. P. Curr. Opin. Solid State Mater. Sci. 2014, 18, 99. doi: 10.1016/j.cossms.2014.02.003
25. [25]
  Jain, A.; Ong, S. P.; Hautier, G.; Chen, W.; Richards, W. D.; Dacek, S.; Cholia, S.; Gunter, D.; Skinner, D.; Ceder, G.; Persson, K. A. APL Mater. 2013, 1, 011002. doi: 10.1063/1.4812323
26. [26]
  Gomez-Gualdron, D. A.; Gutov, O. V.; Krungleviciute, V.; Borah, B.; Mondloch, J. E.; Hupp, J. T.; Yildirim, T.; Farha, O. K.; Snurr, R. Q. Chem. Mater. 2014, 26, 5632. doi: 10.1021/cm502304e
27. [27]
  Chung, Y. G.; Camp, J.; Haranczyk, M.; Sikora, B. J.; Bury, W.; Krungleviciute, V.; Yildirim, T.; Farha, O. K.; Sholl, D. S.; Snurr, R. Q. Chem. Mater. 2014, 26, 6185. doi: 10.1021/cm502594j
28. [28]
  Fu, J.; Tian, Y.; Wu, J. Z. AIChE J. 2015, 61, 3012. doi: 10.1002/aic.14877
29. [29]
  Bobbitt, N. S.; Chen, J.; Snurr, R. Q. J. Phys. Chem. C 2016, 120, 27328. doi: 10.1021/acs.jpcc.6b08729
30. [30]
  Fu, J.; Liu, Y.; Tian, Y.; Wu, J. Z. J. Phys. Chem. C 2015, 119, 5374. doi: 10.1021/jp505963m
31. [31]
  Daff, T. D.; Woo, T. K. MRS Online Proc. Libr. 2014, 1523.
32. [32]
  Li, S.; Chung, Y. G.; Simon, C. M.; Snurr, R. Q. J. Phys. Chem. Lett. 2017, 8, 6135. doi: 10.1021/acs.jpclett.7b02700
33. [33]
  Wu, D.; Wang, C. C.; Liu, B.; Liu, D. H.; Yang, Q. Y.; Zhong, C. L. AIChE J. 2012, 58, 2078. doi: 10.1002/aic.v58.7
34. [34]
  Wilmer, C. E.; Leaf, M.; Lee, C. Y.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Nat. Chem. 2011, 4, 83.
35. [35]
  Sumer, Z.; Keskin, S. Chem. Eng. Sci. 2017, 164, 108. doi: 10.1016/j.ces.2017.02.010
36. [36]
  Yang, W. Y.; Liang, H.; Qiao, Z. W. Acta Chim. Sinica 2018, 76, 785. doi: 10.7503/cjcu20170618
37. [37]
  Jiang, J. W. Curr. Opin. Chem. Eng. 2012, 1, 138. doi: 10.1016/j.coche.2011.11.002
38. [38]
  Moghadam, P. Z.; Li, A.; Wiggin, S. B.; Tao, A.; Maloney, A. G. P.; Wood, P. A.; Ward, S. C.; Fairen-Jimenez, D. Chem. Mater. 2017, 29, 2618. doi: 10.1021/acs.chemmater.7b00441
39. [39]
  Watanabe, T.; Sholl, D. S. Langmuir 2012, 28, 14114. doi: 10.1021/la301915s
40. [40]
  Allen, F. H. Acta Crystallogr. Sect. B:Struct. Sci. 2002, 58, 380. doi: 10.1107/S0108768102003890
41. [41]
  Willems, T. F.; Rycroft, C. H.; Kazi, M.; Meza, J. C.; Haranczyk, M. Microporous Mesoporous Mater. 2012, 149, 134. doi: 10.1016/j.micromeso.2011.08.020
42. [42]
  Hoshen, J.; Kopelman, R. Phys. Rev. B 1976, 14, 3438. doi: 10.1103/PhysRevB.14.3438
43. [43]
  Goldsmith, J.; Wong-Foy, A. G.; Cafarella, M. J.; Siegel, D. J. Chem. Mater. 2013, 25, 3373. doi: 10.1021/cm401978e
44. [44]
  Li, Z. J.; Xiao, G.; Yang, Q. Y.; Xiao, Y. L.; Zhong, C. L. Chem. Eng. Sci. 2014, 120, 59. doi: 10.1016/j.ces.2014.08.003
45. [45]
  The Computation-Ready, Experimental (CoRE) Metal-Organic Frameworks Database, http://gregchung.github.io/CoRE-MOFs/.
46. [46]
  Lin, L. C.; Berger, A. H.; Martin, R. L.; Kim, J.; Swisher, J. A.; Jariwala, K.; Rycroft, C. H.; Bhown, A. S.; Deem, M. W.; Haranczyk, M.; Smit, B. Nat. Mater. 2012, 11, 633. doi: 10.1038/nmat3336
47. [47]
  Fernandez, M.; Boyd, P. G.; Daff, T. D.; Aghaji, M. Z.; Woo, T. K. J. Phys. Chem. Lett. 2014, 5, 3056. doi: 10.1021/jz501331m
48. [48]
  McDaniel, J. G.; Li, S.; Tylianakis, E.; Snurr, R. Q.; Schmidt, J. R. J. Phys. Chem. C 2015, 119, 3143. doi: 10.1021/jp511674w
49. [49]
  Gómez-Gualdrón, D. A.; Colón, Y. J.; Zhang, X.; Wang, T. C.; Chen, Y.-S.; Hupp, J. T.; Yildirim, T.; Farha, O. K.; Zhang, J.; Snurr, R. Q. Energy Environ. Sci. 2016, 9, 3279. doi: 10.1039/C6EE02104B
50. [50]
  Qiao, Z. W.; Xu, Q. S.; Cheetham, A. K.; Jiang, J. W. J. Phys. Chem. C 2017, 121, 22208. doi: 10.1021/acs.jpcc.7b07758
51. [51]
  Qiao, Z. W.; Xu, Q. S.; Jiang, J. W. J. Mater. Chem. A 2018, 6, 18898. doi: 10.1039/C8TA04939D
52. [52]
  Baburin, I. A.; Leoni, S. CrystEngComm 2010, 12, 2809. doi: 10.1039/b926717d
53. [53]
  Hayashi, H.; Côté, A. P.; Furukawa, H.; O'Keeffe, M.; Yaghi, O. M. Nat. Mater. 2007, 6, 501. doi: 10.1038/nmat1927
54. [54]
  Lewis, D. W.; Ruiz-Salvador, A. R.; Gómez, A.; Rodriguez-Albelo, L. M.; Coudert, F.-X.; Slater, B.; Cheetham, A. K.; Mellot-Draznieks, C. CrystEngComm 2009, 11, 2272. doi: 10.1039/b912997a
55. [55]
  Colon, Y. J.; Snurr, R. Q. Chem. Soc. Rev. 2014, 43, 5735. doi: 10.1039/C4CS00070F
56. [56]
  Kong, X. Q.; Deng, H. X.; Yan, F. Y.; Kim, J.; Swisher, J. A.; Smit, B.; Yaghi, O. M.; Reimer, J. A. Science 2013, 341, 882. doi: 10.1126/science.1238339
57. [57]
  Tong, M.; Lan, Y. S.; Yang, Q. Y.; Zhong, C. L. Green Energy Environ. 2018, 3, 107. doi: 10.1016/j.gee.2017.09.004
58. [58]
  Deem, M. W.; Pophale, R.; Cheeseman, P. A.; Earl, D. J. J. Phys. Chem. C 2009, 113, 21353. doi: 10.1021/jp906984z
59. [59]
  Pophale, R.; Cheeseman, P. A.; Deem, M. W. Phys. Chem. Chem. Phys. 2011, 13, 12407. doi: 10.1039/c0cp02255a
60. [60]
  Bouëssel du Bourg, L.; Ortiz, A. U.; Boutin, A.; Coudert, F.-X. APL Mater. 2014, 2, 124110. doi: 10.1063/1.4904818
61. [61]
  Edgar, M.; Mitchell, R.; Slawin, A. M. Z.; Lightfoot, P.; Wright, P. A. Chem. Eur. J. 2001, 7, 5168. doi: 10.1002/(ISSN)1521-3765
62. [62]
  Tian, C. B.; Chen, R. P.; He, C.; Li, W. J.; Wei, Q.; Zhang, X. D.; Du, S. W. Chem. Commun. (Camb.) 2014, 50, 1915. doi: 10.1039/c3cc48325h
63. [63]
  Sikora, B. J.; Wilmer, C. E.; Greenfield, M. L.; Snurr, R. Q. Chem. Sci. 2012, 3, 2217. doi: 10.1039/c2sc01097f
64. [64]
  Erucar, I.; Keskin, S. Front. Mater. 2018, 5, 4. doi: 10.3389/fmats.2018.00004
65. [65]
  Sarkisov, L.; Harrison, A. Mol. Simul. 2011, 37, 1248. doi: 10.1080/08927022.2011.592832
66. [66]
  First, E. L.; Gounaris, C. E.; Wei, J.; Floudas, C. A. Phys. Chem. Chem. Phys. 2011, 13, 17339. doi: 10.1039/c1cp21731c
67. [67]
  Alexandrov, E. V.; Blatov, V. A.; Kochetkov, A. V.; Proserpio, D. M. CrystEngComm 2011, 13, 3947. doi: 10.1039/c0ce00636j
68. [68]
  Becker, T. M.; Heinen, J.; Dubbeldam, D.; Lin, L. C.; Vugt, T. J. H. J. Phys. Chem. C 2017, 121, 4659. doi: 10.1021/acs.jpcc.6b12052
69. [69]
  McDaniel, J. G.; Schmidt, J. R. J. Phys. Chem. C 2012, 116, 14031. doi: 10.1021/jp303790r
70. [70]
  Mercado, R.; Vlaisayljevich, B.; Lin, L. C.; Lee, K.; Lee, Y.; Mason, J. A.; Xiao, D. J.; Gonzalez, M. I.; Kapelewski, M. T.; Neaton, J. B.; Smit, B. J. Phys. Chem. C 2016, 120, 12590. doi: 10.1021/acs.jpcc.6b03393
71. [71]
  Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard Ⅲ, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114.25, 10024.
72. [72]
  Mayo, S. L.; Olafson, B. D.; Goddard, W. A. J. Phys. Chem. 1990, 94, 8897. doi: 10.1021/j100389a010
73. [73]
  Grajciar, L.; Nachtigall, P.; Bludský, O.; Rubeš, M. J. Chem. Theory Comput. 2014, 11, 230.
74. [74]
  Rappe, A. K.; Goddard Ⅲ, W. A. J. Phys. Chem. 1991, 95, 3358. doi: 10.1021/j100161a070
75. [75]
  Wilmer, C. E.; Kim, K. C.; Snurr, R. Q. J. Phys. Chem. Lett. 2012, 3, 2506. doi: 10.1021/jz3008485
76. [76]
  Xu, Q.; Zhong, C. L. J. Phys. Chem. C 2010, 114, 5035.
77. [77]
  Kadantsev, E. S.; Boyd, P. G.; Daff, T. D.; Woo, T. K. J. Phys. Chem. Lett. 2013, 4, 3056. doi: 10.1021/jz401479k
78. [78]
  Li, S.; Chung, Y. G.; Snurr, R. Q. Langmuir 2016, 32, 10368. doi: 10.1021/acs.langmuir.6b02803
79. [79]
  Li, W.; Rao, Z. Z.; Chung, Y. G.; Li, S. ChemistrySelect 2017, 2, 9458. doi: 10.1002/slct.201701934
80. [80]
  Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15. doi: 10.1016/0927-0256(96)00008-0
81. [81]
  Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
82. [82]
  Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558. doi: 10.1103/PhysRevB.47.558
83. [83]
  Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251. doi: 10.1103/PhysRevB.49.14251
84. [84]
  Campaná, C.; Mussard, B.; Woo, T. K. J. Chem. Theory Comput. 2009, 5, 2866. doi: 10.1021/ct9003405
85. [85]
  Manz, T. A.; Sholl, D. S. J. Chem. Theory Comput. 2012, 8, 2844. doi: 10.1021/ct3002199
86. [86]
  Nazarian, D.; Camp, J. S.; Chung, Y. G.; Snurr, R. Q.; Sholl, D. S. Chem. Mater. 2016, 29, 2521.
87. [87]
  Hirschfelder, J. O.; Curtiss, C. F.; Bird, R. B.; Mayer, M. G. Molecular Theory of Gases and Liquids, Wiley, New York, 1954.
88. [88]
  Talu, O.; Myers, A. L. Colloids Surf. A 2001, 187, 83.
89. [89]
  Yang, Q. Y.; Zhong, C. L. J. Phys. Chem. B 2005, 109, 11862. doi: 10.1021/jp051903n
90. [90]
  Wilmer, C. E.; Farha, O. K.; Bae, Y. S.; Hupp, J. T.; Snurr, R. Q. Energy Environ. Sci. 2012, 5, 9849. doi: 10.1039/c2ee23201d
91. [91]
  Fernandez, M.; Woo, T. K.; Wilmer, C. E.; Snurr, R. Q. J. Phys. Chem. C 2013, 117, 7681. doi: 10.1021/jp4006422
92. [92]
  Michels, A.; De Graaff, W.; Ten Seldam, C. A. Physica 1960, 26, 393. doi: 10.1016/0031-8914(60)90029-X
93. [93]
  Lamari, F. D.; Levesque, D. J. Chem. Phys. 1998, 109, 4981. doi: 10.1063/1.477109
94. [94]
  Gomez, D. A.; Toda, J.; Sastre, G. Phys. Chem. Chem. Phys. 2014, 16, 19001. doi: 10.1039/C4CP01848F
95. [95]
  Zhang, H. D.; Deria, P.; Farha, O. K.; Hupp, J. T.; Snurr, R. Q. Energy Environ. Sci. 2015, 8, 1501. doi: 10.1039/C5EE00808E
96. [96]
  Liu, Y.; Guo, F. Y.; Hu, J.; Zhao, S. L.; Liu, H. L.; Hu, Y. Chem. Eng. Sci. 2015, 137, 170. doi: 10.1016/j.ces.2015.06.036
97. [97]
  Buch, V.; Devlin, J. P. J. Chem. Phys. 1993, 98, 4195. doi: 10.1063/1.465026
98. [98]
  Guo, F. Y.; Liu, Y.; Hu, J.; Liu, H. L.; Hu, Y. Chem. Eng. Sci. 2016, 149, 14. doi: 10.1016/j.ces.2016.04.027
99. [99]
  Li, S.; Chung, Y. G.; Snurr, R. Q. Langmuir 2016, 32, 10368. doi: 10.1021/acs.langmuir.6b02803
100. [100]
  Moghadam, P. Z.; Fairen-Jimenez, D.; Snurr, R. Q. J. Mater. Chem. A 2016, 4, 529. doi: 10.1039/C5TA06472D
101. [101]
  Nazarian, D.; Camp, J. S.; Sholl, D. S. Chem. Mater. 2016, 28, 785. doi: 10.1021/acs.chemmater.5b03836
102. [102]
  Qiao, Z. W.; Peng, C. W.; Zhou, J.; Jiang, J. W. J. Mater. Chem. A 2016, 4, 15904. doi: 10.1039/C6TA06262H
103. [103]
  Altintas, C.; Keskin, S. Chem. Eng. Sci. 2016, 139, 49. doi: 10.1016/j.ces.2015.09.019
104. [104]
  Erucar, I.; Keskin, S. J. Membr. Sci. 2016, 514, 313. doi: 10.1016/j.memsci.2016.04.070
105. [105]
  Aghaji, M. Z.; Fernandez, M.; Boyd, P. G.; Daff, T. D.; Woo, T. K. Eur. J. Inorg. Chem. 2016, 2016, 4505. doi: 10.1002/ejic.201600365
106. [106]
  Fernandez, M.; Barnard, A. S. ACS Comb. Sci. 2016, 18, 243. doi: 10.1021/acscombsci.5b00188
107. [107]
  Chung, Y. G.; Gomez-Gualdron, D. A.; Li, P.; Leperi, K. T.; Deria, P.; Zhang, H. D.; Vermeulen, N. A.; Stoddart, J. F.; You, F. Q.; Hupp, J. T.; Farha, O. K.; Snurr, R. Q. Sci. Adv. 2016, 2, e1600909. doi: 10.1126/sciadv.1600909
108. [108]
  Chung, Y. G.; Bai, P.; Haranczyk, M.; Leperi, K. T.; Li, P.; Zhang, H. D.; Wang, T. C.; Duerinck, T.; You, F. Q.; Hupp, J. T.; Farha, O. K.; Siepmann, J. I.; Snurr, R. Q. Chem. Mater. 2017, 29, 6315. doi: 10.1021/acs.chemmater.7b01565
109. [109]
  Boato, G.; Casanova, G. Physica 1961, 27, 571. doi: 10.1016/0031-8914(61)90072-6
110. [110]
  Van Heest, T.; Teich-McGoldrick, S. L.; Greathouse, J. A.; Allendorf, M. D.; Sholl, D. S. J. Phys. Chem. C 2012, 116, 13183.
111. [111]
  Pardakhti, M.; Moharreri, E.; Wanik, D.; Suib, S. L.; Srivastava, R. ACS Comb. Sci. 2017, 19, 640. doi: 10.1021/acscombsci.7b00056
112. [112]
  Borboudakis, G.; Stergiannakos, T.; Frysali, M.; Klontzas, E.; Tsamardinos, I.; Froudakis, G. E. npj Comput. Mater. 2017, 3, 1. doi: 10.1038/s41524-016-0004-9
113. [113]
  Kadioglu, O.; Keskin, S. Sep. Purif. Technol. 2018, 191, 192. doi: 10.1016/j.seppur.2017.09.031
114. [114]
  Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569. doi: 10.1021/jp972543+
115. [115]
  Buch, V. J. Chem. Phys. 1994, 100, 7610. doi: 10.1063/1.466854
116. [116]
  Altintas, C.; Erucar, I.; Keskin, S. ACS Appl. Mater. Interfaces 2018, 10, 3668. doi: 10.1021/acsami.7b18037
117. [117]
  Budhathoki, S.; Ajayi, O.; Steckel, J. A.; Wilmer, C. E. Energy Environ. Sci. 2018, DOI:10.1039/c8ee02582g. doi: 10.1039/c8ee02582g
118. [118]
  Qiao, Z. W.; Xu, Q. S.; Jiang, J. W. J. Membr. Sci. 2018, 551, 47. doi: 10.1016/j.memsci.2018.01.020
119. [119]
  Anderson, R.; Rodgers, J.; Argueta, E.; Biong, A.; Gómez-Gualdrón, D. A. Chem. Mater. 2018, 30, 6325. doi: 10.1021/acs.chemmater.8b02257
120. [120]
  Potoff, J. J.; Siepmann, J. I. AIChE J. 2001, 47, 1676. doi: 10.1002/(ISSN)1547-5905
121. [121]
  Serratosa, J. M.; Gómez-Garre, P.; Gallardo, M. E.; Anta, B.; De Bernabé, D. B.-V.; Lindhout, D.; Augustijn, P. B.; Tassinari, C. A.; Michelucci, R.; Malafosse, A. Hum. Mol. Genet. 1999, 8, 345. doi: 10.1093/hmg/8.2.345
122. [122]
  Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926. doi: 10.1063/1.445869
123. [123]
  Horn, H. W.; Swope, W. C.; Pitera, J. W.; Madura, J. D.; Dick, T. J.; Hura, G. L.; Head-Gordon, T. J. Chem. Phys. 2004, 120, 9665. doi: 10.1063/1.1683075
124. [124]
  Raccuglia, P.; Elbert, K. C.; Adler, P. D.; Falk, C.; Wenny, M. B.; Mollo, A.; Zeller, M.; Friedler, S. A.; Schrier, J.; Norquist, A. J. Nature 2016, 533, 73. doi: 10.1038/nature17439
125. [125]
  Schalkoff, R. J. Artificial Neural Networks, McGraw-Hill, New York, 1997.
126. [126]
  Gandara, F.; Furukawa, H.; Lee, S.; Yaghi, O. M. J. Am. Chem. Soc. 2014, 136, 5271. doi: 10.1021/ja501606h
127. [127]
  Koh, H. S.; Rana, M. K.; Wong-Foy, A. G.; Siegel, D. J. J. Phys. Chem. C 2015, 119, 13451. doi: 10.1021/acs.jpcc.5b02768
128. [128]
  Wang, X.; Fordham, S.; Zhou, H. C. ACS Symp. Ser. 2015, 1213, 173. doi: 10.1021/symposium
129. [129]
  Zhang, H.; Li, G. L.; Zhang, K. G.; Liao, C. Y. Acta Chim. Sinica 2017, 75, 841.
130. [130]
  DOE targets for onboard hydrogen storage systems for light-duty vehicles, http://www1.eere.energy.gov/hydrogenandfuelcells/storage/pdfs/targets_onboard_hydro_storage.pdf.
131. [131]
  The Toyota Fuel Cell Vehicle: a turning point from the inside out, http://www.toyota.com/mirai/fcv.html.
132. [132]
  Total hydrogen station in Munich first to feature standard compressed H2 and BMW cryocompressed H2 technology, http://www.greencardcongress.com/2015/07/20150715.
133. [133]
  Engineering an adsorbent based hydrogen storage system: What have we learned? https://www.energy.gov/sites/prod/files/2015/02/f19/fcto_h2_storage_summit_siegel.pdf.
134. [134]
  Kale, C.; Gorak, A.; Schoenmakers, H. Int. J. Greenhouse Gas Control 2013, 17, 294. doi: 10.1016/j.ijggc.2013.05.019
135. [135]
  Jameson, C. J.; Jameson, A. K.; Lim, H. M. J. Chem. Phys. 1997, 107, 4364. doi: 10.1063/1.474778
136. [136]
  Ryan, P.; Farha, O. K.; Broadbelt, L. J.; Snurr, R. Q. AIChE J. 2011, 57, 1759. doi: 10.1002/aic.v57.7
137. [137]
  Wu, L. M.; Xiao, J.; Wu, Y.; Xian, S. K.; Miao, G.; Wang, H. H.; Li, Z. Langmuir 2014, 30, 1080. doi: 10.1021/la404540j
138. [138]
  Bian, L.; Li, W.; Wei, Z. Z.; Liu, X. W.; Li, S. Acta Chim. Sinica 2018, 76, 303. doi: 10.3866/PKU.WHXB201708302
1. [1]
  Jia Zhou . Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment. University Chemistry, 2024, 39(3): 351-358. doi: 10.3866/PKU.DXHX202309060
2. [2]
  Youlin SI , Shuquan SUN , Junsong YANG , Zijun BIE , Yan CHEN , Li LUO . Synthesis and adsorption properties of Zn(Ⅱ) metal-organic framework based on 3, 3', 5, 5'-tetraimidazolyl biphenyl ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1755-1762. doi: 10.11862/CJIC.20240061
3. [3]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
4. [4]
  Peiran ZHAO , Yuqian LIU , Cheng HE , Chunying DUAN . A functionalized Eu³⁺ metal-organic framework for selective fluorescent detection of pyrene. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 713-724. doi: 10.11862/CJIC.20230355
5. [5]
  Feng Zheng , Ruxun Yuan , Xiaogang Wang . “Research-Oriented” Comprehensive Experimental Design in Polymer Chemistry: the Case of Polyimide Aerogels. University Chemistry, 2024, 39(10): 210-218. doi: 10.12461/PKU.DXHX202404027
6. [6]
  Lu XU , Chengyu ZHANG , Wenjuan JI , Haiying YANG , Yunlong FU . Zinc metal-organic framework with high-density free carboxyl oxygen functionalized pore walls for targeted electrochemical sensing of paracetamol. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 907-918. doi: 10.11862/CJIC.20230431
7. [7]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271
8. [8]
  Tiantian MA , Sumei LI , Chengyu ZHANG , Lu XU , Yiyan BAI , Yunlong FU , Wenjuan JI , Haiying YANG . Methyl-functionalized Cd-based metal-organic framework for highly sensitive electrochemical sensing of dopamine. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 725-735. doi: 10.11862/CJIC.20230351
9. [9]
  Ruolin CHENG , Haoran WANG , Jing REN , Yingying MA , Huagen LIANG . Efficient photocatalytic CO₂ cycloaddition over W₁₈O₄₉/NH₂-UiO-66 composite catalyst. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 523-532. doi: 10.11862/CJIC.20230349
10. [10]
  Jiahong ZHENG , Jingyun YANG . Preparation and electrochemical properties of hollow dodecahedral CoNi₂S₄ supported by MnO₂ nanowires. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1881-1891. doi: 10.11862/CJIC.20240170
11. [11]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
12. [12]
  Wendian XIE , Yuehua LONG , Jianyang XIE , Liqun XING , Shixiong SHE , Yan YANG , Zhihao HUANG . Preparation and ion separation performance of oligoether chains enriched covalent organic framework membrane. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1528-1536. doi: 10.11862/CJIC.20240050
13. [13]
  Aiai WANG , Lu ZHAO , Yunfeng BAI , Feng FENG . Research progress of bimetallic organic framework in tumor diagnosis and treatment. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1825-1839. doi: 10.11862/CJIC.20240225
14. [14]
  Shasha Ma , Zujin Yang , Jianyong Zhang . Facile Synthesis of FeBTC Metal-Organic Gel and Its Adsorption of Cr₂O₇²⁻: A Physical Chemistry Innovation Experiment. University Chemistry, 2024, 39(8): 314-323. doi: 10.3866/PKU.DXHX202401008
15. [15]
  Jing SU , Bingrong LI , Yiyan BAI , Wenjuan JI , Haiying YANG , Zhefeng Fan . Highly sensitive electrochemical dopamine sensor based on a highly stable In-based metal-organic framework with amino-enriched pores. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1337-1346. doi: 10.11862/CJIC.20230414
16. [16]
  Shicheng Yan . Experimental Teaching Design for the Integration of Scientific Research and Teaching: A Case Study on Organic Electrooxidation. University Chemistry, 2024, 39(11): 350-358. doi: 10.12461/PKU.DXHX202408036
17. [17]
  Huan ZHANG , Jijiang WANG , Guang FAN , Long TANG , Erlin YUE , Chao BAI , Xiao WANG , Yuqi ZHANG . A highly stable cadmium(Ⅱ) metal-organic framework for detecting tetracycline and p-nitrophenol. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 646-654. doi: 10.11862/CJIC.20230291
18. [18]
  Jie ZHANG , Xin LIU , Zhixin LI , Yuting PEI , Yuqi YANG , Huimin LI , Zhiqiang LIU . Assembling a luminescence silencing system based on post-synthetic modification strategy: A highly sensitive and selective turn-on metal-organic framework probe for ascorbic acid detection. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 823-833. doi: 10.11862/CJIC.20230310
19. [19]
  Weichen WANG , Chunhua GONG , Junyong ZHANG , Yanfeng BI , Hao XU , Jingli XIE . Construction of two metal-organic frameworks by rigid bis(triazole) and carboxylate mixed-ligands and their catalytic properties for CO₂ cycloaddition reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1377-1386. doi: 10.11862/CJIC.20230415
20. [20]
  Wenxiu Yang , Jinfeng Zhang , Quanlong Xu , Yun Yang , Lijie Zhang . Bimetallic AuCu Alloy Decorated Covalent Organic Frameworks for Efficient Photocatalytic Hydrogen Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312014-. doi: 10.3866/PKU.WHXB202312014

Get Citation

PDF

XML

Metrics

PDF Downloads(155)
Abstract views(4289)
HTML views(1353)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142