二氧化碳在金属-有机骨架材料中吸附的阶梯现象

doi:10.3866/PKU.WHXB20110319

Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (03): 553-558.doi: 10.3866/PKU.WHXB20110319

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles Next Articles

Stepped Behavior of Carbon Dioxide Adsorption in Metal-Organic Frameworks

AN Xiao-Hui, LIU Da-Huan, ZHONG Chong-Li

Laboratory of Computational Chemistry, School of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, P. R. China

Received:2010-09-15 Revised:2010-11-22 Published:2011-03-03
Contact: LIU Da-Huan E-mail:liudh@mail.buct.edu.cn
Supported by:
The project was supported by the National Outstanding Young Scientists Foundation of China (20725622) and National Natural Science Foundation of China ( 20876006, 20821004, 20906002).

Abstract

Abstract:

Grand canonical Monte Carlo (GCMC) simulations were performed to study the stepped behaviors of carbon dioxide adsorption in the following five isoreticular metal-organic frameworks (IRMOFs): IRMOF-1, -8, -10, -14, -16. The simulation results show that the stepped phenomenon occurs easily when the temperature is low and the pore size is large for these IRMOFs. The critical pressure and temperature where the stepped behavior occurs show a linear relationship with the pore size. The results also further indicate that the electrostatic interaction between CO₂ and CO₂ molecules plays a dominant role on the stepped behavior. All these findings may provide useful information for the design and modification of MOFs for the adsorption and separation of carbon dioxide in gas mixtures.

Key words: Adsorption, Carbon dioxide, Metal-organic frameworks, Stepped behavior

Click here to download Supporting Info material in PDF type

AN Xiao-Hui, LIU Da-Huan, ZHONG Chong-Li. Stepped Behavior of Carbon Dioxide Adsorption in Metal-Organic Frameworks[J].Acta Phys. -Chim. Sin., 2011, 27(03): 553-558.

References

(1) Kuang, S. L. Modern Chemical Industry 2008, 28, 3.
[邝生鲁. 现代化工, 2008, 28, 3.]
(2) Zukal, A.; Dominguez, I.; Mayerová, J.; ?ejka, J. Langmuir 2009, 25, 10314.
(3) Xu, X. L.; Zhao, X. X.; Sun, L. B.; Liu, X. Q. J. Nat. Gas Chem. 2008, 17, 391.
(4) Kim, B. J.; Cho, K. S.; Park, S. J. J. Colloid Interface Sci 2010, 342, 575.
(5) Yaghi, O. M.; O′Keeffe, M.; Ockwig, N. W.; Chae , H. K.; Eddaoudi , M.; Kim, J. Nature 2003, 423, 705.
(6) Dunbar, K. R.; Heintz, R. A. P. Inorg. Chem. 1997, 45, 283.
(7) Gramaccioli, C. M. Acta Crystallogr. 1966, 21, 600.
(8) Okada, K.; Kay, M. I.; Cromer, D. T.; Almodovar, I. J. Chem. Phys. 1966, 44, 1648.
(9) Férey, G. Chem. Soc. Rev. 2008, 37, 191.
(10) Farha, O. K.; Hupp, J. T. Acc. Chem. Res. 2010, 43, 1166.
(11) Li, J. R.; Timmons, D. J.; Zhou, H. C. J. Am. Chem. Soc. 2009, 131, 6368.
(12) Yu, Q.; Zeng, Y. F.; Zhao, J. P.; Yang, Q.; Bu, X. H. Cryst. Growth Des. 2010, 10, 1878.
(13) Liu, Y. L.; Kravtsov, V. C.; Eddaoudi, M. Angew. Chem. 2008, 120, 8574.
(14) Walton, K. S.; Millward, A. R.; Dubbeldam, D.; Frost, H.; Low, J. J.; Yaghi, O. M.; Sunrr, R. Q. J. Am. Chem. Soc. 2008, 130, 406.
(15) Yang, Q. Y.; Liu, D. H.; Zhong, C. L. J. Chem. Ind. Eng. (China) 2009, 60, 805.
[阳庆元, 刘大欢, 仲崇立, 化工学报, 2009, 60, 805.]
(16) Yang, Q. Y.; Zhong, C. L.; Chen, J. F. J. Phys. Chem. C 2008, 112, 1562.
(17) Accelrys, Inc. Materials Studio, 3.0 V; Accelrys, Inc.: San Diego, CA 2003.
(18) Potoff, J. J.; Siepmann, J. I. AIChE J. 2001, 47, 1676.
(19) Yang, Q. Y.; Zhong, C. L. Langmuir 2009, 25, 2302.
(20) Mayo, S. L.; Olafson, B. D.; Goddard III, W. A. J. Phys. Chem. 1990, 94, 8897.
(21) Yang, Q. Y.; Zhong, C. L. J. Phys. Chem. B 2005, 109, 11862.
(22) Yang, Q. Y.; Zhong, C. L. J. Phys. Chem. B 2006, 110, 655.
(23) Liu, D. H.; Zheng, C. C.; Yang, Q. Y.; Zhong, C. L. J. Phys. Chem. C 2009, 113, 5004.
(24) Yang, Q. Y.; Zhong, C. L. ChemPhysChem 2006, 7, 1417.
(25) Li, J. R.; Kuppler, R. J.; Zhou, H. C. Chem. Soc. Rev. 2009, 38, 1477.
(26) Xu, Q.; Liu, D. H.; Yang, Q. Y.; Zhong, C. L.; Mi, J. G. J. Mater. Chem. 2010, 20, 706.

[1]	Jingchao Xiang, Jingjun Li, Xue Yang, Shuiying Gao, Rong Cao. Cationic Ni-MOF-Assembled CdS/PFC-8 Catalyst for Photocatalytic Hydrogen Production with Selective Benzyl Alcohol Oxidation under Visible Light [J]. Acta Phys. -Chim. Sin., 2023, 39(4): 2205039-0.
[2]	Yuke Song, Wenfu Xie, Mingfei Shao. Recent Advances in Integrated Electrode for Electrocatalytic Carbon Dioxide Reduction [J]. Acta Phys. -Chim. Sin., 2022, 38(6): 2101028-.
[3]	Yadong Du, Xiangtong Meng, Zhen Wang, Xin Zhao, Jieshan Qiu. Graphene-Based Catalysts for CO₂ Electroreduction [J]. Acta Phys. -Chim. Sin., 2022, 38(2): 2101009-.
[4]	Bingyan Xu, Ying Zhang, Yecan Pi, Qi Shao, Xiaoqing Huang. Research Progress of Nickel-Based Metal-Organic Frameworks and Their Derivatives for Oxygen Evolution Catalysis [J]. Acta Phys. -Chim. Sin., 2021, 37(7): 2009074-.
[5]	Kangning Zhao, Xiao Li, Dong Su. High-Entropy Alloy Nanocatalysts for Electrocatalysis [J]. Acta Phys. -Chim. Sin., 2021, 37(7): 2009077-.
[6]	Zengqiang Gao, Congyong Wang, Junjun Li, Yating Zhu, Zhicheng Zhang, Wenping Hu. Conductive Metal-Organic Frameworks for Electrocatalysis:Achievements, Challenges, and Opportunities [J]. Acta Phys. -Chim. Sin., 2021, 37(7): 2010025-.
[7]	Zejian Wang, Jiajia Hong, Sue-Faye Ng, Wen Liu, Junjie Huang, Pengfei Chen, Wee-Jun Ong. Recent Progress of Perovskite Oxide in Emerging Photocatalysis Landscape: Water Splitting, CO₂ Reduction, and N₂ Fixation [J]. Acta Phys. -Chim. Sin., 2021, 37(6): 2011033-.
[8]	Zuzeng Qin, Jing Wu, Bin Li, Tongming Su, Hongbing Ji. Ultrathin Layered Catalyst for Photocatalytic Reduction of CO₂ [J]. Acta Phys. -Chim. Sin., 2021, 37(5): 2005027-.
[9]	Yichen Meng, Siyu Kuang, Hai Liu, Qun Fan, Xinbin Ma, Sheng Zhang. Recent Advances in Electrochemical CO₂ Reduction Using Copper-Based Catalysts [J]. Acta Phys. -Chim. Sin., 2021, 37(5): 2006034-.
[10]	Xuehua Zhang, Yanwei Cao, Qiongyao Chen, Chaoren Shen, Lin He. Recent Progress in Homogeneous Reductive Carbonylation of Carbon Dioxide with Hydrogen [J]. Acta Phys. -Chim. Sin., 2021, 37(5): 2007052-.
[11]	Jihong Zhang, Dichang Zhong, Tongbu Lu. Co(Ⅱ)-Based Molecular Complexes for Photochemical CO₂ Reduction [J]. Acta Phys. -Chim. Sin., 2021, 37(5): 2008068-.
[12]	Kaimin Hua, Xiaofang Liu, Baiyin Wei, Shunan Zhang, Hui Wang, Yuhan Sun. Research Progress Regarding Transition Metal-Catalyzed Carbonylations with CO₂/H₂ [J]. Acta Phys. -Chim. Sin., 2021, 37(5): 2009098-.
[13]	Qi Yuan, Hao Yang, Miao Xie, Tao Cheng. Theoretical Research on the Electroreduction of Carbon Dioxide [J]. Acta Phys. -Chim. Sin., 2021, 37(5): 2010040-.
[14]	Jianchuan Sun, Xuhui Wang, Shuaiqi Chen, Yanqing Liao, Awang Gao, Yuhao Hu, Tao Yang, Xiangyu Xu, Yingxia Wang, Jiaqing Song. Defluoridation of Water Using Active Alumina Derived from Single-Layer Boehmite [J]. Acta Phys. -Chim. Sin., 2021, 37(10): 1911009-.
[15]	Yuan Zhou, Na Han, Yanguang Li. Recent Progress on Pd-based Nanomaterials for Electrochemical CO₂ Reduction [J]. Acta Physico-Chimica Sinica, 2020, 36(9): 2001041-.

Stepped Behavior of Carbon Dioxide Adsorption in Metal-Organic Frameworks

PDF

Like

Knowledge

Abstract

Supporting Info

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0