Citation: Yu-Hang Li, Shuai Gao, Lu Zhang, Hanchun Chen, Chong-Chen Wang, Haodong Ji. Insights on selective Pb adsorption via O 2p orbit in UiO-66 containing rich-zirconium vacancies[J]. Chinese Chemical Letters, ;2024, 35(8): 109894. doi: 10.1016/j.cclet.2024.109894 shu

Insights on selective Pb adsorption via O 2p orbit in UiO-66 containing rich-zirconium vacancies

Yu-Hang Li ^a ,
Shuai Gao ^a ,
Lu Zhang ^b ,
Hanchun Chen ^a ,
Chong-Chen Wang ^b ,
Haodong Ji ^{a, *,}

a.
Eco-environment and Resource Efficiency Research Laboratory, School of Environment and Energy, Peking University Shenzhen Graduate School, Shenzhen 518055, China
b.
Beijing Key Laboratory of Functional Materials for Building Structure and Environment Remediation, School of Environment and Energy Engineering, Beijing University of Civil Engineering and Architecture, Beijing 100044, China

jihaodong@pku.edu.cn

Received Date: 4 January 2024
Revised Date: 10 April 2024
Accepted Date: 15 April 2024
Available Online: 16 April 2024

Figures(3)

Herein, we constructed defective UiO-66 with rich Zr vacancy structure model, in which the defective structure was verified by various characterizations. Also, the Pb adsorption experiments affirmed that defective UiO-66 could display better adsorption and selective adsorption ability than that of perfect UiO-66. The results of partial density of states (PDOS) and Mulliken charge population indicated that the blue shift of O 2p and Zr 4d orbit induced the electron rearrangement of atoms closed to the bonding sites, while the positive charge number of Zr atoms decreased than before. Combining with the expansion of pore size, Pb atom was more inclined to transfer and bond with unsaturated coordination oxygens. More significantly, quantitative structure-activity relationships (QSARs) demonstrated that selective capture of Pb instead of Zn, Cu, Cd and Hg displayed by defective UiO-66 was determined jointly by bond strength, adsorption energy and electron transfer. This work provided some theoretical direction for the purpose of the fabrication of adsorbent and the investigation of mechanism.
- Selective adsorption,
- Heavy metal,
- Density functional theory,
- UiO-66,
- Zr vacancies
1. [1]
  J. Li, X. Wang, G. Zhao, et al., Chem. Soc. Rev. 47 (2018) 2322–2356. doi: 10.1039/C7CS00543A
2. [2]
  Y. Peng, H. Huang, Y. Zhang, et al., Nat. Commun. 9 (2018) 187. doi: 10.1038/s41467-017-02600-2
3. [3]
  Y. Li, Y.H. Li, P. Wang, et al., J. Environ. Chem. Eng. 11 (2023) 109205. doi: 10.1016/j.jece.2022.109205
4. [4]
  Y.H. Li, M.Y. Liu, Y.W. Wei, et al., Environ. Sci. Nano 10 (2023) 672–682. doi: 10.1039/D2EN01035F
5. [5]
  S. Ali, Z. Zuhra, Y. Abbas, et al., Langmuir 37 (2021) 13602–13609. doi: 10.1021/acs.langmuir.1c02032
6. [6]
  Q. Chen, Q. He, M. Lv, et al., Appl. Surf. Sci. 327 (2015) 77–85. doi: 10.1016/j.apsusc.2014.11.103
7. [7]
  X. Ren, C.C. Wang, Y. Li, et al., Chem. Eng. J. 442 (2022) 136306. doi: 10.1016/j.cej.2022.136306
8. [8]
  J. Guo, X. Fan, J. Wang, et al., Chem. Eng. J. 425 (2021) 130588. doi: 10.1016/j.cej.2021.130588
9. [9]
  S. Kavak, H. Kulak, H.M. Polat, et al., Cryst. Growth Des. 20 (2020) 3590–3595. doi: 10.1021/acs.cgd.0c00309
10. [10]
  X. Ren, C.C. Wang, Y. Li, et al., J. Hazard. Mater. 445 (2022) 130552.
11. [11]
  E.N. Zare, A. Mudhoo, M. Ali Khan, et al., Small 17 (2021) 2007840. doi: 10.1002/smll.202007840
12. [12]
  Y.H. Li, C.C. Wang, X. Zeng, et al., Chem. Eng. J. 442 (2022) 136276. doi: 10.1016/j.cej.2022.136276
13. [13]
  Y.H. Li, Z. Di, J. Ding, et al., Water Res. 39 (2005) 605–609. doi: 10.1016/j.watres.2004.11.004
14. [14]
  J. Luo, M. Sun, C.L. Ritt, et al., Environ. Sci. Technol. 53 (2019) 2075–2085. doi: 10.1021/acs.est.8b07027
15. [15]
  C. Winder, N.G. Carmichael, P.D. Lewis, Trends Neurosci. 5 (1982) 207–209. doi: 10.1016/0166-2236(82)90116-3
16. [16]
  L. Fu, S. Wang, G. Lin, et al., J. Clean. Prod. 229 (2019) 470–479. doi: 10.1016/j.jclepro.2019.05.043
17. [17]
  J. Tang, Y. Chen, M. Zhao, S. Wang, L. Zhang, J. Hazard. Mater. 413 (2021) 125278. doi: 10.1016/j.jhazmat.2021.125278
18. [18]
  M. Li, Y. Liu, F. Li, et al., Environ. Sci. Technol. 55 (2021) 13209–13218.
19. [19]
  A. Houmam, Chem. Rev. 108 (2008) 2180–2237. doi: 10.1021/cr068070x
20. [20]
  M. Liu, H. Chen, P. Xiao, H. Ji, J. Hazard. Mater. 461 (2024) 132658. doi: 10.1016/j.jhazmat.2023.132658
21. [21]
  H. Ji, S. Gao, L. Chen, X. Zhao, D. Zhao, J. Clean. Prod. 435 (2024) 140484. doi: 10.1016/j.jclepro.2023.140484
22. [22]
  Y.H. Li, C.C. Wang, F. Wang, et al., Appl. Catal. B 331 (2023) 122699. doi: 10.1016/j.apcatb.2023.122699
23. [23]
  Y.H. Li, P. Wang, C.C. Wang, Y.B. Liu, Chin. J. Inorg. Chem. 38 (2022) 2342–2362.
24. [24]
  P. Makkar, N.N. Ghosh, RSC Adv. 11 (2021) 27897–27924. doi: 10.1039/D1RA04876G
25. [25]
  Y. Liu, L. Chen, X. Liu, et al., Chin. Chem. Lett. 33 (2022) 1385–1389. doi: 10.1016/j.cclet.2021.08.061
26. [26]
  F.F. Monteiro, W.F. Giozza, R.T.S. Junior, et al., J. Mol. Model. 29 (2023) 215. doi: 10.1007/s00894-023-05606-4
27. [27]
  G. Kresse, D. Joubert, Phys. Rev. B 59 (1999) 1758–1775.
28. [28]
  L. Wang, Y. Hao, L. Deng, et al., Nat. Commun. 13 (2022) 5785. doi: 10.1038/s41467-022-33590-5
29. [29]
  J.H. Cavka, S. Jakobsen, U. Olsbye, et al., J. Am. Chem. Soc. 130 (2008) 13850–13851. doi: 10.1021/ja8057953
30. [30]
  H. Furukawa, F. Gandara, Y.B. Zhang, et al., J. Am. Chem. Soc. 136 (2014) 4369–4381. doi: 10.1021/ja500330a
31. [31]
  G. Cai, P. Yan, L. Zhang, H.C. Zhou, H.L. Jiang, Chem. Rev. 121 (2021) 12278–12326. doi: 10.1021/acs.chemrev.1c00243
32. [32]
  L. Pei, X. Zhao, B. Liu, Z. Li, Y. Wei, ACS Appl. Mater. Inter. 13 (2021) 46763–46771. doi: 10.1021/acsami.1c14302
33. [33]
  M. Taddei, Coord. Chem. Rev. 343 (2017) 1–24. doi: 10.1016/j.ccr.2017.04.010
34. [34]
  S. Chong, G. Thiele, J. Kim, Nat. Commun. 8 (2017) 1539. doi: 10.1038/s41467-017-01478-4
35. [35]
  S. Qian, Y. Chen, Y. Wang, B. Yan, Y. Cheng, J. Phys. Chem. C 126 (2022) 17536–17543. doi: 10.1021/acs.jpcc.2c04675
36. [36]
  X. Zhu, X. Tan, K.H. Wu, et al., Angew. Chem. Int. Ed. 60 (2021) 21911–21917. doi: 10.1002/anie.202107790
37. [37]
  T. Hu, Y. Wang, L. Zhang, et al., Appl. Catal. B 243 (2019) 175–182. doi: 10.1016/j.apcatb.2018.10.040
38. [38]
  Q. Sun, Z. Li, D.J. Searles, et al., J. Am. Chem. Soc. 135 (2013) 8246–8253. doi: 10.1021/ja400243r
39. [39]
  Y. Sun, S. Sun, H. Yang, et al., Adv. Mater. 32 (2020) e2003297. doi: 10.1002/adma.202003297
40. [40]
  Y. Liu, X. Liu, Z. Lv, et al., Angew. Chem. Int. Ed. 61 (2022) e202117617. doi: 10.1002/anie.202117617
41. [41]
  M. Li, H. Li, C. Ling, et al., Proc. Natl. Acad. Sci. U. S. A. 120 (2023) e2304562120. doi: 10.1073/pnas.2304562120
42. [42]
  V.L. Deringer, A.L. Tchougreeff, R. Dronskowski, J. Phys. Chem. A 115 (2011) 5461–5466. doi: 10.1021/jp202489s
43. [43]
  S. Maintz, V.L. Deringer, A.L. Tchougreeff, R. Dronskowski, J. Comput. Chem. 34 (2013) 2557–2567. 5 doi: 10.1002/jcc.23424
1. [1]
  Yuxiang Zhang , Jia Zhao , Sen Lin . Nitrogen doping retrofits the coordination environment of copper single-atom catalysts for deep CO2 reduction. Chinese Journal of Structural Chemistry, 2024, 43(11): 100415-100415. doi: 10.1016/j.cjsc.2024.100415
2. [2]
  Wei Chen , Pieter Cnudde . A minireview to ketene chemistry in zeolite catalysis. Chinese Journal of Structural Chemistry, 2024, 43(11): 100412-100412. doi: 10.1016/j.cjsc.2024.100412
3. [3]
  Lingling Su , Qunyan Wu , Congzhi Wang , Jianhui Lan , Weiqun Shi . Theoretical design of polyazole based ligands for the separation of Am(Ⅲ)/Eu(Ⅲ). Chinese Chemical Letters, 2024, 35(8): 109402-. doi: 10.1016/j.cclet.2023.109402
4. [4]
  Xin-Tong Zhao , Jin-Zhi Guo , Wen-Liang Li , Jing-Ping Zhang , Xing-Long Wu . Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries: A DFT study. Chinese Chemical Letters, 2024, 35(6): 108715-. doi: 10.1016/j.cclet.2023.108715
5. [5]
  Jiajun Wang , Guolin Yi , Shengling Guo , Jianing Wang , Shujuan Li , Ke Xu , Weiyi Wang , Shulai Lei . Computational design of bimetallic TM₂@g-C₉N₄ electrocatalysts for enhanced CO reduction toward C₂ products. Chinese Chemical Letters, 2024, 35(7): 109050-. doi: 10.1016/j.cclet.2023.109050
6. [6]
  Fanjun Kong , Yixin Ge , Shi Tao , Zhengqiu Yuan , Chen Lu , Zhida Han , Lianghao Yu , Bin Qian . Engineering and understanding SnS_0.5Se_0.5@N/S/Se triple-doped carbon nanofibers for enhanced sodium-ion batteries. Chinese Chemical Letters, 2024, 35(4): 108552-. doi: 10.1016/j.cclet.2023.108552
7. [7]
  Ruowen Liang , Chao Zhang , Guiyang Yan . Enhancing CO2 cycloaddition through ligand functionalization: A case study of UiO-66 metal-organic frameworks. Chinese Journal of Structural Chemistry, 2024, 43(2): 100211-100211. doi: 10.1016/j.cjsc.2023.100211
8. [8]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
9. [9]
  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
10. [10]
  Renshu Huang , Jinli Chen , Xingfa Chen , Tianqi Yu , Huyi Yu , Kaien Li , Bin Li , Shibin Yin . Synergized oxygen vacancies with Mn2O3@CeO2 heterojunction as high current density catalysts for Li–O2 batteries. Chinese Journal of Structural Chemistry, 2023, 42(11): 100171-100171. doi: 10.1016/j.cjsc.2023.100171
11. [11]
  Shili Wang , Mamitiana Roger Razanajatovo , Xuedong Du , Shunli Wan , Xin He , Qiuming Peng , Qingrui Zhang . Recent advances on decomplexation mechanisms of heavy metal complexes in persulfate-based advanced oxidation processes. Chinese Chemical Letters, 2024, 35(6): 109140-. doi: 10.1016/j.cclet.2023.109140
12. [12]
  Shuqi Yu , Yu Yang , Keisuke Kuroda , Jian Pu , Rui Guo , Li-An Hou . Selective removal of Cr(Ⅵ) using polyvinylpyrrolidone and polyacrylamide co-modified MoS₂ composites by adsorption combined with reduction. Chinese Chemical Letters, 2024, 35(6): 109130-. doi: 10.1016/j.cclet.2023.109130
13. [13]
  Zhanggui DUAN , Yi PEI , Shanshan ZHENG , Zhaoyang WANG , Yongguang WANG , Junjie WANG , Yang HU , Chunxin LÜ , Wei ZHONG . Preparation of UiO-66-NH₂ supported copper catalyst and its catalytic activity on alcohol oxidation. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 496-506. doi: 10.11862/CJIC.20230317
14. [14]
  Yunfei Shen , Long Chen . Gradient imprinted Zn metal anodes assist dendrites-free at high current density/capacity. Chinese Journal of Structural Chemistry, 2024, 43(10): 100321-100321. doi: 10.1016/j.cjsc.2024.100321
15. [15]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
16. [16]
  Xiao Li , Wanqiang Yu , Yujie Wang , Ruiying Liu , Qingquan Yu , Riming Hu , Xuchuan Jiang , Qingsheng Gao , Hong Liu , Jiayuan Yu , Weijia Zhou . Metal-encapsulated nitrogen-doped carbon nanotube arrays electrode for enhancing sulfion oxidation reaction and hydrogen evolution reaction by regulating of intermediate adsorption. Chinese Chemical Letters, 2024, 35(8): 109166-. doi: 10.1016/j.cclet.2023.109166
17. [17]
  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
18. [18]
  Yuan Zhang , Shenghao Gong , A.R. Mahammed Shaheer , Rong Cao , Tianfu Liu . Plasmon-enhanced photocatalytic oxidative coupling of amines in the air using a delicate Ag nanowire@NH₂-UiO-66 core-shell nanostructures. Chinese Chemical Letters, 2024, 35(4): 108587-. doi: 10.1016/j.cclet.2023.108587
19. [19]
  Yangrui Xu , Yewei Ren , Xinlin Liu , Hongping Li , Ziyang Lu . 具有高传质和亲和表面的NH₂-UIO-66基疏水多孔液体用于增强CO₂光还原. Acta Physico-Chimica Sinica, 2024, 40(11): 2403032-. doi: 10.3866/PKU.WHXB202403032
20. [20]
  Jiajing Wu , Ru-Ling Tang , Sheng-Ping Guo . Three types of promising functional building units for designing metal halide nonlinear optical crystals. Chinese Journal of Structural Chemistry, 2024, 43(6): 100291-100291. doi: 10.1016/j.cjsc.2024.100291

Get Citation

PDF

XML

Metrics

PDF Downloads(1)
Abstract views(278)
HTML views(3)

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