Citation: WANG Zhi-Jing, WANG Jun-Chao, ZHAO Xing-Le, MA Zheng-Fei. Molecular Simulation for CO₂ Adsorption in Amine-Functionalized MIL-101(Cr)[J]. Chinese Journal of Inorganic Chemistry, ;2018, 34(11): 1966-1974. doi: 10.11862/CJIC.2018.258 shu

Molecular Simulation for CO₂ Adsorption in Amine-Functionalized MIL-101(Cr)

State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Nanjing Tech University, Nanjing 210009, China

Corresponding author: MA Zheng-Fei, mazf@njtech.edu.cn
Received Date: 30 May 2018
Revised Date: 7 September 2018

Figures(8)

The adsorption of CO₂ in MIL-101(Cr)-NH₂ and MIL-101(Cr)-ED (ED:ethylene diamine) obtained by amine-functionalized MIL-101(Cr) at 298 K were investigated by using experimental and molecular simulation method. The adsorption isotherms and the heats of adsorption of MIL-101(Cr), MIL-101(Cr)-NH₂ and MIL-101(Cr)-ED were compared and the results showed that MIL-101(Cr)-NH₂ obtained by pre-functionalization approach has higher CO₂ adsorption capacity than MIL-101(Cr)-ED obtained by post-synthetic modification. Snapshots and radial density functions were further compared to analyze the adsorption sites of CO₂ in amine-functionalized MIL-101(Cr) and it was found that adsorption first occurs in the microporous super tetrahedron at low pressures and then in the bigger pores with increasing pressure. The presence of amine groups in MIL-101(Cr)-NH₂ increases the adsorption sites of CO₂ which results in higher CO₂ adsorption capacity. Similarly, the presence of ED molecules in MIL-101(Cr)-ED increases the CO₂ adsorption sites, resulting in higher CO₂ adsorption capacity. However, the adsorption strength of Cr to CO₂ is weaken by ED molecules since they occupy the Cr adsorption sites. Furthermore, the adsorption sites of MIL-101(Cr)-ED are less than that of MIL-101(Cr)-NH₂. Therefore, MIL-101(Cr)-ED has lower CO₂ adsorption capacity than MIL-101(Cr)-NH₂.
- CO₂,
- metal-organic frameworks,
- molecular simulation,
- amine-functionalized,
- adsorption
1. [1]
  https://www.esrl.noaa.gov/gmd/ccgg/trends/full.html
2. [2]
  Desideri U, Paolucci A. Energy Convers. Manage., 1999, 40(18):1899-1915 doi: 10.1016/S0196-8904(99)00074-6
3. [3]
  Ma S, Zhou H C. Chem. Commun., 2010, 46(1):44-53 doi: 10.1039/B916295J
4. [4]
  Czaja A U, Trukhan N, Muller U. Chem. Soc. Rev., 2009, 38(5):1284-1293 doi: 10.1039/b804680h
5. [5]
  Li Q L, Wang J P, Liu W C, et al. Inorg. Chem. Commun., 2015, 55:8-10 doi: 10.1016/j.inoche.2015.02.023
6. [6]
  XU Hong, TONG Min-Man, WU Dong, et al. Acta Phys.-Chim. Sin., 2015, 31(1):41-50
7. [7]
  JI Qing-Yan, WANG Qian, LI Hong-Xin, et al. Chinese J. Inorg. Chem., 2017, 33(11):2031-2037 doi: 10.11862/CJIC.2017.245
8. [8]
  Li H, Eddaoudi M, Groy T L, et al. J. Am. Chem. Soc., 1998, 120(33):8571-8572 doi: 10.1021/ja981669x
9. [9]
  Bao Z B, Yu L, Ren Q L, et al. J. Colloid Interface Sci., 2011, 353(2):549-556 doi: 10.1016/j.jcis.2010.09.065
10. [10]
  Yang Q Y, Zhong C L, Chen J F. J. Phys. Chem. C, 2008, 112(5):1562-1569 doi: 10.1021/jp077387d
11. [11]
  Babarao R, Jiang J. Langmuir, 2008, 24(12):6270-6278 doi: 10.1021/la800369s
12. [12]
  Abid H R, Shang J, Ang H-M, et al. Int. J. Smart Nano Mater., 2013, 4(1):72-82 doi: 10.1080/19475411.2012.688773
13. [13]
  Wang X R, Li H Q, Hou X J. J. Phys. Chem. C, 2012, 116(37):19814-19821 doi: 10.1021/jp3052938
14. [14]
  ZHANG Fei-Fei, SHANG Hua, YANG Jiang-Feng, et al. Chinese J. Inorg. Chem., 2017, 33(9):1611-1617
15. [15]
  GUO Jin-Tao, CHEN Yong, JING Yu, et al. Chem. J. Chinese Universities, 2012, 33(4):668-672
16. [16]
  De Lange M F, Gutierrez-Sevillano J J, Hamad S, et al. J. Phys. Chem. C, 2013, 117(15):7613-7622 doi: 10.1021/jp3128077
17. [17]
  Chen Y F, Babarao R, Sandler S I, et al. Langmuir, 2010, 26(11):8743-8750 doi: 10.1021/la904502h
18. [18]
  Lin Y C, Yan Q J, Kong C L, et al. Sci. Rep., 2013, 3(5):1859
19. [19]
  Jiang D, Keenan L L, Burrows A D, et al. Chem. Commun., 2012, 48(99):12053-12055 doi: 10.1039/c2cc36344e
20. [20]
  Rappe A K, Casewit C J, Colwell K S, et al. J. Am. Chem. Soc., 1992, 114(25):10024-10035 doi: 10.1021/ja00051a040
21. [21]
  Potoff J J, Siepmann J I. AlChE J., 2001, 47(7):1676-1682 doi: 10.1002/(ISSN)1547-5905
22. [22]
  Perdew J P. Phys. B, 1991, 172(1/2):1-6
23. [23]
  Dubbeldam D, Calero S, Ellis D E, et al. Mol. Simul., 2015, 42(2):81-101
24. [24]
  Dueren T, Millange F, Ferey G, et al. J. Phys. Chem. C, 2007, 111(42):15350-15356 doi: 10.1021/jp074723h
25. [25]
  Talu O, Myers A L. AlChE J., 2001, 47(5):1160-1168 doi: 10.1002/(ISSN)1547-5905
26. [26]
  Ferey G, Mellot-Draznieks C, Serre C, et al. Science, 2005, 309(5743):2040-2042 doi: 10.1126/science.1116275
27. [27]
  Teo H W B, Chakraborty A, Kayal S. Appl. Therm. Eng., 2017, 110:891-900 doi: 10.1016/j.applthermaleng.2016.08.126
28. [28]
  Huang X, Lu J F, Wang W L, et al. Appl. Surf. Sci., 2016, 371:307-313 doi: 10.1016/j.apsusc.2016.02.154
29. [29]
  Babarao R, Jiang J. J. Am. Chem. Soc., 2009, 131(32):11417-11425 doi: 10.1021/ja901061j
30. [30]
  Nalaparaju A, Babarao R, Zhao X S, et al. ACS Nano, 2009, 3(9):2563-2572 doi: 10.1021/nn900605u
1. [1]
  Zixuan Zhu , Xianjin Shi , Yongfang Rao , Yu Huang . Recent progress of MgO-based materials in CO₂ adsorption and conversion: Modification methods, reaction condition, and CO₂ hydrogenation. Chinese Chemical Letters, 2024, 35(5): 108954-. doi: 10.1016/j.cclet.2023.108954
2. [2]
  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
3. [3]
  Tianbo Jia , Lili Wang , Zhouhao Zhu , Baikang Zhu , Yingtang Zhou , Guoxing Zhu , Mingshan Zhu , Hengcong Tao . Modulating the degree of O vacancy defects to achieve selective control of electrochemical CO₂ reduction products. Chinese Chemical Letters, 2024, 35(5): 108692-. doi: 10.1016/j.cclet.2023.108692
4. [4]
  Li Li , Fanpeng Chen , Bohang Zhao , Yifu Yu . Understanding of the structural evolution of catalysts and identification of active species during CO₂ conversion. Chinese Chemical Letters, 2024, 35(4): 109240-. doi: 10.1016/j.cclet.2023.109240
5. [5]
  Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
6. [6]
  Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe₃O₄@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
7. [7]
  Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
8. [8]
  Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
9. [9]
  Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
10. [10]
  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
11. [11]
  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
12. [12]
  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
13. [13]
  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
14. [14]
  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
15. [15]
  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
16. [16]
  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
17. [17]
  Xuejiao Wang , Suiying Dong , Kezhen Qi , Vadim Popkov , Xianglin Xiang . Photocatalytic CO₂ Reduction by Modified g-C₃N₄. Acta Physico-Chimica Sinica, 2024, 40(12): 2408005-. doi: 10.3866/PKU.WHXB202408005
18. [18]
  Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d带中心调控过渡金属单原子负载COF吸附O₂的理论计算研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-. doi: 10.3866/PKU.WHXB202407013
19. [19]
  Xiaosong PU , Hangkai WU , Taohong LI , Huijuan LI , Shouqing LIU , Yuanbo HUANG , Xuemei LI . Adsorption performance and removal mechanism of Cd(Ⅱ) in water by magnesium modified carbon foam. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1537-1548. doi: 10.11862/CJIC.20240030
20. [20]
  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

Get Citation

PDF

XML

Metrics

PDF Downloads(8)
Abstract views(1049)
HTML views(186)

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

Molecular Simulation for CO2 Adsorption in Amine-Functionalized MIL-101(Cr)

Metrics

通讯作者: 陈斌, bchen63@163.com

Molecular Simulation for CO₂ Adsorption in Amine-Functionalized MIL-101(Cr)