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

doi:10.6023/A18010026

Acta Chim. Sinica ›› 2018, Vol. 76 ›› Issue (4): 303-310.DOI: 10.6023/A18010026 Previous Articles Next Articles

Article

基于高通量计算筛选的金属有机骨架材料甲醛吸附性能

卞磊^a,b, 李炜^a,b, 魏振振^a,b, 刘晓威^a,b, 李松^a,b

a 华中科技大学能源与动力工程学院煤燃烧国家重点实验室武汉 430074;
b 深圳华中科技大学研究院深圳 518057

投稿日期:2018-01-16 发布日期:2018-03-23
通讯作者: 李松 E-mail:songli@hust.edu.cn
基金资助:
项目受国家自然科学基金（No.51606081）和深圳市基础研究项目基金（No.JCYJ20160506170043770）资助.

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

Received:2018-01-16 Published:2018-03-23
Contact: 10.6023/A18010026 E-mail:songli@hust.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (No. 51606081) and Basic Research Foundation of Shenzhen (No. JCYJ20160506170043770).

1. Formaldehyde Adsorption Performance of Selected Metal-Organic Frameworks from High-throughput Computational Screening.PDF(4603KB)

Abstract

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.

Key words: metal-organic frameworks, high-throughput computational screening, formaldehyde adsorption, grand canonical Monte Carlo simulations, recyclability

Cite this article

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 Chim. Sinica, 2018, 76(4): 303-310.

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[1] Zhou, K. W.; Zhou, Y.; Sun, Y.; Tian, X. J. Acta Chim. Sinica 2008, 66, 943. (周考文, 周宇, 孙月, 田雪娇, 化学学报, 2008, 66, 943.)
[2] Chen, Y.; Qi, F. M.; Yang, C.; Ye, W. C.; Wang, C. M. Acta Chim. Sinica 2009, 67, 671. (陈扬, 齐奉明, 杨超, 叶为春, 王春明, 化学学报, 2009, 67, 671.)
[3] Liu, Y. H.; Yu, Q.; Li, C.; Lin, X.; Zhang, X. Q.; Yu, L.; Wu, L. F. Guangdong Chem. Ind. 2011, 38, 128. (刘杨灏, 余倩, 李聪, 林鑫, 张小庆, 余林, 武伦福, 广东化工, 2011, 38, 128.)
[4] Ruhl, M. J. Chem. Eng. Prog. 1993, 89, 37.
[5] Wang, Z.; Wang, W. Z.; Jiang, D.; Zhang, L.; Zheng, Y. Dalton Trans. 2016, 45, 11306.
[6] Zhong, C. L. Structure-Property Relationship and Design of Metal-Organic Frameworks, Science Press, Beijing, 2013. (仲崇立, 金属-有机骨架材料的构效关系及设计, 科学出版社, 北京, 2013.)
[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] 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.
[9] Li, J. R.; Kuppler, R. J.; Zhou, H. C. Chem. Soc. Rev. 2009, 40, 1477.
[10] Zhang, H.; Li, G. L.; Zhang, K. G.; Liao, C. Y. Acta Chim. Sinica 2017, 75, 841. (张贺, 李国良, 张可刚, 廖春阳, 化学学报, 2017, 75, 841.)
[11] Huang, G.; Chen, Y. Z.; Jiang, H. L. Acta Chim. Sinica 2016, 74, 113. (黄刚, 陈玉贞, 江海龙, 化学学报, 2016, 74, 113.)
[12] Li, L.; Cao, X. Y.; Huang, R. D. Chin. J. Chem. 2015, 34, 143.
[13] Li, X. X.; Shu, L.; Chen, S. Acta Chim. Sinica 2016, 74, 969. (李晓新, 束伦, 陈莎, 化学学报, 2016, 74, 969.)
[14] Yaghi, O. M.; Li, G.; Li, H. Nature 1995, 378, 703.
[15] Furukawa, H.; Müller, U.; Yaghi, O. M. Angew. Chem. 2015, 54, 3417.
[16] Gu, Z. Y.; Wang, G.; Yan, X. P. Anal. Chem. 2010, 82, 1365.
[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.
[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.
[19] Zhao, Z. Y.; Hao, J. Y.; Song, X. D.; Ren, S. Z.; Hao, C. RSC Adv. 2015, 5, 49752.
[20] Yu, Y.; Zhang, X. M.; Ma, J. P.; Liu, Q. K.; Wang, P.; Dong, Y. B. Chem. Commun. 2014, 50, 1444.
[21] Moradpour, T.; Abbasi, A.; Hecke, K. V. J. Solid State Chem. 2015, 228, 36.
[22] Bellat, J. P.; Bezverkhyy, I.; Weber, G.; Royer, S.; Averlant, R.; Giraudon, J. M.; Lamonier, J. F. J. Hazard. Mater. 2015, 300, 711.
[23] Li, J. Y.; Min, J. Mater. Rev. 2009, 23, 460. (李金洋, 闵洁, 材料导报, 2009, 23, 460.)
[24] Yao, Y. H.; Song, X. D.; Qiu, J. S.; Hao, C. J. Phys. Chem. A 2014, 118, 6191.
[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.
[26] Watanabe, T.; Sholl, D. S. Langmuir 2012, 28, 14114.
[27] Sun, W. Z.; Lin, L. C.; Peng, X.; Smit, B. AIChE J. 2014, 60, 2314.
[28] Colon, Y. J.; Fairen-Jimenez, D.; Wilmer, C. E.; Snurr, R. Q. J. Phys. Chem. C 2014, 118, 5383.
[29] Goldsmith, J.; Wong-Foy, A. G.; Cafarella, M. J.; Siegel, D. J. Chem. Mater. 2013, 25, 3373.
[30] Getman, R. B.; Bae, Y. S.; Wilmer, C. E.; Snurr, R. Q. Chem. Rev. 2012, 112, 703.
[31] Sikora, B. J.; Wilmer, C. E.; Greenfield, M. L.; Snurr, R. Q. Chem. Sci. 2012, 3, 2217.
[32] Heest, T. V.; Teichmcgoldrick, S. L.; Greathouse, J. A.; Allendorf, M. D.; Sholl, D. S. J. Phys. Chem. C 2012, 116, 13183.
[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.
[34] Haldoupis, E.; Nair, S.; Sholl, D. S. J. Am. Chem. Soc. 2010, 132, 7528.
[35] First, E. L.; Gounaris, C. E.; Floudas, C. A. Langmuir 2013, 29, 5599.
[36] Qiao, Z. W.; Xu, Q. S.; Cheetham, A. K.; Jiang, J. W. J. Phys. Chem. C 2017, 121, 22208.
[37] Li, W.; Rao, Z. Z.; Chung, Y. G.; Li, S. ChemistrySelect 2017, 2, 9458.
[38] Li, S.; Chung, Y. G.; Snurr, R. Q. Langmuir 2016, 32, 10368.
[39] Mcdaniel, J. G.; Li, S.; Tylianakis, E.; Snurr, R. Q.; Schmidt, J. R. J. Phys. Chem. C 2015, 119, 3143.
[40] Li, S.; Chung, Y. G.; Simon, C. M.; Snurr, R. Q. J. Phys. Chem. Lett. 2017, 8, 6135.
[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.
[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.
[43] Howarth, A. J.; Peters, A. W.; Vermeulen, N. A.; Wang, T. C.; Hupp, J. T.; Farha, O. K. Chem. Mater. 2017, 29, 1.
[44] Liu, X.; Wang, J. Y.; Li, Q. Y.; Jiang, S.; Zhang, T. H.; Ji, S. F. J. Rare-Earths 2014, 32, 189.
[45] Katsoulidis, A. P.; Park, K. S.; Antypov, D.; Martigastaldo, 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.
[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.
[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. (夏启斌, 苗晋朋, 孙雪娇, 周欣, 李忠, 奚红霞, 华南理工大学学报(自然科学版), 2013, 12, 24.)
[48] Huo, S. H. Ph. D. Dissertation, Nankai University, Tianjin, 2012. (霍淑慧, 博士论文, 南开大学, 天津, 2012.)
[49] Ke, F. Ph. D. Dissertation, University of Science and Technology of China, Hefei, 2014. (柯飞, 博士论文, 中国科学技术大学, 合肥, 2014.)
[50] Manz, T. A.; Limas, N. G. RSC Adv. 2016, 6, 47771.
[51] Willems, T. F.; Rycroft, C. H.; Kazi, M.; Meza, J. C.; Haranczyk, M. Micropor. Mesopor. Mater. 2012, 149, 134.
[52] Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024.
[53] Potoff, J. J.; Siepmann, J. I. AIChE J. 2001, 47, 1676.
[54] Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577.
[55] Hantal, G.; Jedlovszky, P.; Hoang, P. N. M.; Picaud, S. J. Phys. Chem. C 2007, 111, 14170.
[56] Dubbeldam, D.; Calero, S.; Ellis, D. E.; Snurr, R. Q. Mol. Simulat. 2015, 42, 81.
[57] Wu, L.; Xue, M.; Huang, L.; Qiu, S. L. Sci. China-Chem. 2011, 54, 1441.

基于高通量计算筛选的金属有机骨架材料甲醛吸附性能

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

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