Citation: Bian Lei, Li Wei, Wei Zhenzhen, Liu Xiaowei, Li Song. Formaldehyde Adsorption Performance of Selected Metal-Organic Frameworks from High-throughput Computational Screening[J]. Acta Chimica Sinica, ;2018, 76(4): 303-310. doi: 10.6023/A18010026 shu

Formaldehyde Adsorption Performance of Selected Metal-Organic Frameworks from High-throughput Computational Screening

Bian Lei ^a,b,† ,
Li Wei ^a,b,† ,
Wei Zhenzhen ^a,b ,
Liu Xiaowei ^a,b ,
Li Song ^a,b,,

a.
State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074
b.
Shenzhen Research Institute of Huazhong University of Science and Technology, Shenzhen 518057

Corresponding author: Li Song, songli@hust.edu.cn
Received Date: 16 January 2018
Available Online: 23 April 2018
Fund Project: Project supported by the National Natural Science Foundation of China (No. 51606081) and Basic Research Foundation of Shenzhen (No. JCYJ20160506170043770)the National Natural Science Foundation of China 51606081Basic Research Foundation of Shenzhen JCYJ20160506170043770

Figures(6)

With the rapidly increasing number of reported metal-organic frameworks (MOFs), conventional trial-and-error method is obviously not applicable to the development of high-performance MOFs for formaldehyde adsorption, due to its low efficiency, high cost and long developing period. Thus, high-throughput computational screening (HTCS) strategy based on grand canonical Monte Carlo (GCMC) simulation is proposed to quickly explore the top-performing MOFs with high adsorption capability towards formaldehyde. In this work, the computation-ready experimental (CoRE)-MOF database consisting of 2932 MOF structures carrying density derived electrostatic and chemical (DDEC) charges obtained from density function (DFT) theory calculations, were employed in high-throughput GCMC simulations for formaldehyde adsorption from the air. The structure-property relationship from HTCS revealed that the MOF candidates with high formaldehyde uptakes exhibited small pore sizes, relatively high selectivity and moderate heat of adsorption (Q_st). Afterwards, the top MOFs with both high uptake and selectivity towards formaldehyde were chosen for further experimental evaluation. Three selected MOFs Y-BTC, ZnCar and Ni-BIC were successfully synthesized and characterized by powder X-ray diffraction (PXRD) and BET surface area analysis. In order to validate our HTCS strategy, the representative Cu-BTC and activated carbon (AC) were also adopted as controls. The formaldehyde adsorption test was performed in a sealed container with the formaldehyde concentration of 100 mg/m³ at 298 K. After 24 h adsorption, the formaldehyde uptakes of the adsorbents were obtained according to the concentration changes prior to and after formaldehyde exposure by UV-vis spectrometer. It was found that the adsorption capacities of Y-BTC, ZnCar and Ni-BIC were 0.38, 0.25 and 0.11 mol/kg, respectively, which were remarkably higher than Cu-BTC (0.08 mol/kg) and AC (0.06 mol/kg). The recyclability of the best performer Y-BTC was also verified. These findings open up the possibility of employing HTCS strategy for highly efficient exploration of MOF adsorbents for formaldehyde removal.
- metal-organic frameworks,
- high-throughput computational screening,
- formaldehyde adsorption,
- grand canonical Monte Carlo simulations,
- recyclability
1. [1]
  Zhou, K. W.; Zhou, Y.; Sun, Y.; Tian, X. J. Acta Chim. Sinica 2008, 66, 943. doi: 10.3321/j.issn:0567-7351.2008.08.018
2. [2]
  Chen, Y.; Qi, F. M.; Yang, C.; Ye, W. C.; Wang, C. M. Acta Chim. Sinica 2009, 67, 671. doi: 10.3321/j.issn:0567-7351.2009.07.015
3. [3]
  Liu, Y. H.; Yu, Q.; Li, C.; Lin, X.; Zhang, X. Q.; Yu, L.; Wu, L. F. Guangdong Chem. Ind. 2011, 38, 128.
4. [4]
  Ruhl, M. J. Chem. Eng. Prog. 1993, 89, 37.
5. [5]
  Wang, Z.; Wang, W. Z.; Jiang, D.; Zhang, L.; Zheng, Y. Dalton Trans. 2016, 45, 11306. doi: 10.1039/C6DT01696K
6. [6]
  Zhong, C. L. Structure-Property Relationship and Design of Metal-Organic Frameworks, Science Press, Beijing, 2013.
7. [7]
  Farha, O. K.; Hupp, J. T.; Wilmer, C. E.; Eryazici, I.; Snurr, R. Q.; Gomez-Gualdron, D. A.; Borah, B. J. Am. Chem. Soc. 2014, 36, 15016.
8. [8]
  Pei, X. K.; Chen, Y. F.; Li, S. Q.; Zhang, S. H.; Feng, X.; Zhou, J. W.; Wang, B. Sci. China-Chem. 2016, 34, 157. doi: 10.1002/cjoc.v34.2
9. [9]
  Li, J. R.; Kuppler, R. J.; Zhou, H. C. Chem. Soc. Rev. 2009, 40, 1477.
10. [10]
  Zhang, H.; Li, G. L.; Zhang, K. G.; Liao, C. Y. Acta Chim. Sinica 2017, 75, 841.
11. [11]
  Huang, G.; Chen, Y. Z.; Jiang, H. L. Acta Chim. Sinica 2016, 74, 113. doi: 10.3969/j.issn.0253-2409.2016.01.016
12. [12]
  Li, L.; Cao, X. Y.; Huang, R. D. Chin. J. Chem. 2015, 34, 143.
13. [13]
  Li, X. X.; Shu, L.; Chen, S. Acta Chim. Sinica 2016, 74, 969. doi: 10.3866/PKU.WHXB201601061
14. [14]
  Yaghi, O. M.; Li, G.; Li, H. Nature 1995, 378, 703. doi: 10.1038/378703a0
15. [15]
  Furukawa, H.; Müller, U.; Yaghi, O. M. Angew. Chem. 2015, 54, 3417. doi: 10.1002/anie.201410252
16. [16]
  Gu, Z. Y.; Wang, G.; Yan, X. P. Anal. Chem. 2010, 82, 1365. doi: 10.1021/ac902450f
17. [17]
  Li, C. M.; Huang, J. P.; Zhu, H. L.; Liu, L. L.; Feng, Y. M.; Hu, G.; Yu, X. B. Sensor. Actuat. B-Chem. 2017, 253, 275. doi: 10.1016/j.snb.2017.06.064
18. [18]
  Zhou, W.; Wu, Y. P.; Zhao, J.; Dong, W. W.; Qiao, X. Q.; Hou, D. F.; Bu, X. H.; Li, D. S. Inorg. Chem. 2017, 56, 14111. doi: 10.1021/acs.inorgchem.7b02254
19. [19]
  Zhao, Z. Y.; Hao, J. Y.; Song, X. D.; Ren, S. Z.; Hao, C. RSC Adv. 2015, 5, 49752. doi: 10.1039/C5RA07373A
20. [20]
  Yu, Y.; Zhang, X. M.; Ma, J. P.; Liu, Q. K.; Wang, P.; Dong, Y. B. Chem. Commun. 2014, 50, 1444. doi: 10.1039/C3CC47723A
21. [21]
  Moradpour, T.; Abbasi, A.; Hecke, K. V. J. Solid State Chem. 2015, 228, 36. doi: 10.1016/j.jssc.2015.04.013
22. [22]
  Bellat, J. P.; Bezverkhyy, I.; Weber, G.; Royer, S.; Averlant, R.; Giraudon, J. M.; Lamonier, J. F. J. Hazard. Mater. 2015, 300, 711. doi: 10.1016/j.jhazmat.2015.07.078
23. [23]
  Li, J. Y.; Min, J. Mater. Rev. 2009, 23, 460. doi: 10.3321/j.issn:1005-023X.2009.z2.136
24. [24]
  Yao, Y. H.; Song, X. D.; Qiu, J. S.; Hao, C. J. Phys. Chem. A 2014, 118, 6191. doi: 10.1021/jp503722m
25. [25]
  Wilmer, C. E.; Leaf, M.; Chang, Y. L.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Nat. Chem. 2012, 4, 83. doi: 10.1038/nchem.1192
26. [26]
  Watanabe, T.; Sholl, D. S. Langmuir 2012, 28, 14114. doi: 10.1021/la301915s
27. [27]
  Sun, W. Z.; Lin, L. C.; Peng, X.; Smit, B. AIChE J. 2014, 60, 2314. doi: 10.1002/aic.14467
28. [28]
  Colón, Y. J.; Fairen-Jimenez, D.; Wilmer, C. E.; Snurr, R. Q. J. Phys. Chem. C 2014, 118, 5383. doi: 10.1021/jp4122326
29. [29]
  Goldsmith, J.; Wong-Foy, A. G.; Cafarella, M. J.; Siegel, D. J. Chem. Mater. 2013, 25, 3373. doi: 10.1021/cm401978e
30. [30]
  Getman, R. B.; Bae, Y. S.; Wilmer, C. E.; Snurr, R. Q. Chem. Rev. 2012, 112, 703. doi: 10.1021/cr200217c
31. [31]
  Sikora, B. J.; Wilmer, C. E.; Greenfield, M. L.; Snurr, R. Q. Chem. Sci. 2012, 3, 2217. doi: 10.1039/c2sc01097f
32. [32]
  Heest, T. V.; Teichmcgoldrick, S. L.; Greathouse, J. A.; Allendorf, M. D.; Sholl, D. S. J. Phys. Chem. C 2012, 116, 13183.
33. [33]
  Lin, L. C.; Berger, A. H.; Martin, R. L.; Kim, J. H.; 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
34. [34]
  Haldoupis, E.; Nair, S.; Sholl, D. S. J. Am. Chem. Soc. 2010, 132, 7528. doi: 10.1021/ja1023699
35. [35]
  First, E. L.; Gounaris, C. E.; Floudas, C. A. Langmuir 2013, 29, 5599. doi: 10.1021/la400547a
36. [36]
  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
37. [37]
  Li, W.; Rao, Z. Z.; Chung, Y. G.; Li, S. ChemistrySelect 2017, 2, 9458. doi: 10.1002/slct.201701934
38. [38]
  Li, S.; Chung, Y. G.; Snurr, R. Q. Langmuir 2016, 32, 10368. doi: 10.1021/acs.langmuir.6b02803
39. [39]
  Mcdaniel, J. G.; Li, S.; Tylianakis, E.; Snurr, R. Q.; Schmidt, J. R. J. Phys. Chem. C 2015, 119, 3143. doi: 10.1021/jp511674w
40. [40]
  Li, S.; Chung, Y. G.; Simon, C. M.; Snurr, R. Q. J. Phys. Chem. Lett. 2017, 8, 6135. doi: 10.1021/acs.jpclett.7b02700
41. [41]
  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
42. [42]
  Banerjee, D.; Simon, C. M.; Plonka, A. M.; Motkuri, R. K.; Liu, J.; Chen, X. Y.; Smit, B.; Parise, J. B.; Haranczyk, M.; Thallapally, P. K. Nat. Commun. 2016, 7, 11831. doi: 10.1038/ncomms11831
43. [43]
  Howarth, A. J.; Peters, A. W.; Vermeulen, N. A.; Wang, T. C.; Hupp, J. T.; Farha, O. K. Chem. Mater. 2017, 29, 1. doi: 10.1021/acs.chemmater.6b05235
44. [44]
  Liu, X.; Wang, J. Y.; Li, Q. Y.; Jiang, S.; Zhang, T. H.; Ji, S. F. J. Rare-Earths 2014, 32, 189. doi: 10.1016/S1002-0721(14)60050-8
45. [45]
  Katsoulidis, A. P.; Park, K. S.; Antypov, D.; Martígastaldo, C.; Miller, G. J.; Warren, J. E.; Robertson, C. M.; Blanc, F.; Darling, G. R.; Berry, N. G.; Purton, J. A.; Adams, D. J. Angew. Chem. Int. Ed. 2014, 126, 197. doi: 10.1002/ange.v126.1
46. [46]
  Wang, Q. M.; Shen, D. M.; Bülow, M.; Lau, M. L.; Deng, S. G.; Fitch, F. R.; Lemcoff, N. O.; Semanscin, J. Micropor. Mesopor. Mater. 2002, 55, 217. doi: 10.1016/S1387-1811(02)00405-5
47. [47]
  Xia, Q. B.; Miao, J. P.; Sun, X. J.; Zhou, X.; Li, Z.; Xi, H. X. J. South China Univ. Tech. Nat. Sci. Ed. 2013, 12, 24.
48. [48]
  Huo, S. H. Ph. D. Dissertation, Nankai University, Tianjin, 2012.
49. [49]
  Ke, F. Ph. D. Dissertation, University of Science and Technology of China, Hefei, 2014.
50. [50]
  Manz, T. A.; Limas, N. G. RSC Adv. 2016, 6, 47771. doi: 10.1039/C6RA04656H
51. [51]
  Willems, T. F.; Rycroft, C. H.; Kazi, M.; Meza, J. C.; Haranczyk, M. Micropor. Mesopor. Mater. 2012, 149, 134. doi: 10.1016/j.micromeso.2011.08.020
52. [52]
  Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024. doi: 10.1021/ja00051a040
53. [53]
  Potoff, J. J.; Siepmann, J. I. AIChE J. 2001, 47, 1676. doi: 10.1002/(ISSN)1547-5905
54. [54]
  Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577. doi: 10.1063/1.470117
55. [55]
  Hantal, G.; Jedlovszky, P.; Hoang, P. N. M.; Picaud, S. J. Phys. Chem. C 2007, 111, 14170. doi: 10.1021/jp0742564
56. [56]
  Dubbeldam, D.; Calero, S.; Ellis, D. E.; Snurr, R. Q. Mol. Simulat. 2015, 42, 81.
57. [57]
  Wu, L.; Xue, M.; Huang, L.; Qiu, S. L. Sci. China-Chem. 2011, 54, 1441.
1. [1]
  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
2. [2]
  Fugui XI , Du LI , Zhourui YAN , Hui WANG , Junyu XIANG , Zhiyun DONG . Functionalized zirconium metal-organic frameworks for the removal of tetracycline from water. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 683-694. doi: 10.11862/CJIC.20240291
3. [3]
  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
4. [4]
  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
5. [5]
  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
6. [6]
  Jun LUO , Baoshu LIU , Yunchang ZHANG , Bingkai WANG , Beibei GUO , Lan SHE , Tianheng CHEN . Europium(Ⅲ) metal-organic framework as a fluorescent probe for selectively and sensitively sensing Pb²⁺ in aqueous solution. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2438-2444. doi: 10.11862/CJIC.20240240
7. [7]
  Mengzhen JIANG , Qian WANG , Junfeng BAI . Research progress on low-cost ligand-based metal-organic frameworks for carbon dioxide capture from industrial flue gas. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 1-13. doi: 10.11862/CJIC.20240355
8. [8]
  Yongzhi LI , Han ZHANG , Gangding WANG , Yanwei SUI , Lei HOU , Yaoyu WANG . A two-dimensional metal-organic framework for the determination of nitrofurantoin and nitrofurazone in aqueous solution. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 245-253. doi: 10.11862/CJIC.20240307
9. [9]
  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
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]
  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
12. [12]
  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
13. [13]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
14. [14]
  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
15. [15]
  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
16. [16]
  Ran HUO , Zhaohui ZHANG , Xi SU , Long CHEN . Research progress on multivariate two dimensional conjugated metal organic frameworks. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2063-2074. doi: 10.11862/CJIC.20240195
17. [17]
  Bin HE , Hao ZHANG , Lin XU , Yanghe LIU , Feifan LANG , Jiandong PANG . Recent progress in multicomponent zirconium?based metal-organic frameworks. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2041-2062. doi: 10.11862/CJIC.20240161
18. [18]
  Zelong LIANG , Shijia QIN , Pengfei GUO , Hang XU , Bin ZHAO . Synthesis and electrocatalytic CO₂ reduction performance of metal-organic framework catalysts loaded with silver particles. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 165-173. doi: 10.11862/CJIC.20240409
19. [19]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
20. [20]
  Feng Sha , Xinyan Wu , Ping Hu , Wenqing Zhang , Xiaoyang Luan , Yunfei Ma . Design of Course Ideology and Politics for the Comprehensive Organic Synthesis Experiment of Benzocaine. University Chemistry, 2024, 39(2): 110-115. doi: 10.3866/PKU.DXHX202307082

Get Citation

PDF

XML

Metrics

PDF Downloads(57)
Abstract views(3042)
HTML views(682)

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