Citation: MIAO Yan-Lin, SUN Huai, WANG Lin, SUN Ying-Xin. Predicting Hydrogen Storage Performances in Porous Aromatic Frameworks Containing Carboxylate Functional Groups with Divalent Metallic Cations[J]. Acta Physico-Chimica Sinica, ;2012, 28(03): 547-554. doi: 10.3866/PKU.WHXB201112301 shu

Predicting Hydrogen Storage Performances in Porous Aromatic Frameworks Containing Carboxylate Functional Groups with Divalent Metallic Cations

  • Received Date: 14 November 2011
    Available Online: 30 December 2011

    Fund Project: 国家自然科学基金(21073119) (21073119)国家重点基础研究发展计划(973) (2007CB209701)资助 (973) (2007CB209701)

  • We report force field predictions for the hydrogen uptakes of porous aromatic framework (PAF) materials containing carboxylate functional groups with divalent metallic cations. The ab initio calculations were performed on our proposed functional groups and hydrogen molecules using the MP2 method with the TZVPP basis set and basis set superposition error (BSSE) correction. A force field was developed based on the ab initio energetic data. The resulting force field was applied to predict hydrogen adsorption isotherms at different temperatures and pressures using the grand canonical Monte Carlo (GCMC) method. Each functional group of divalent metallic cations and two carboxylic acid groups provided 13 (Mg) or 14 (Ca) binding sites for hydrogen molecules with an average binding energy of 8 kJ·mol-1 per hydrogen molecule. The predicted hydrogen adsorption results were improved remarkably by the functional groups at normal ambient conditions, exceeding the 2015 target set by the department of energy (DOE) of USA. This work reveals the complex relationship between hydrogen uptake and surface area, and the free volumes and binding energies of different materials.
  • 加载中
    1. [1]

      (1) Millward, A. R.; Yaghi, O. M. J. Am. Chem. Soc. 2007, 127, 17998.

    2. [2]

      (2) Wong-Foy, A. G.; Matzger, A. J.; Yaghi, O. M. J. Am. Chem. Soc. 2006, 128, 3494.  

    3. [3]

      (3) Kaye, S. S.; Dailly, A.; Yaghi, O. M.; Long, J. R. J. Am. Chem. Soc. 2007, 129, 14176.  

    4. [4]

      (4) Han, S. S.; Deng,W. Q.; ddard,W. A. Angew. Chem. Int. Edit. 2007, 46, 6289.  

    5. [5]

      (5) Frost, H.; Duren, T.; Snuff, R. Q. J. Phys. Chem. B 2006, 110, 9565

    6. [6]

      (6) Zeng, Y. Y.; Zhang, B. J. Acta Phys. -Chim. Sin. 2008, 24, 1493. [曾余瑶, 张秉坚. 物理化学学报, 2008, 24, 1493.]

    7. [7]

      (7) Mu, H.; Liu, D. H.; Yang, Q. Y.; Zhong, C. L. Acta Phys. -Chim. Sin. 2010, 26, 1657. [穆韡, 刘大欢, 阳庆元, 仲崇立. 物理化学学报, 2010, 26, 1657.]

    8. [8]

      (8) Farha, O. K.; Yazaydin, A.; Eryazici, I.; Malliakas, C. D.; Hauser, B. G.; Kanatzidis, M. G.; Nguyen, S. T.; Snurr, R. Q.; Hupp, J. T. Nat. Chem. 2010, 2, 944.  

    9. [9]

      (9) Ben, T.; Ren, H.; Ma, S. Q.; Cao, D. P.; Lan, J. H.; Jing, X. F.; Wang,W. C.; Xu, J.; Deng, F.; Simmons, J. M. Angew. Chem. Int. Edit. 2009, 48, 9457.  

    10. [10]

      (10) U.S. Department of Energy. Energy Efficiency and Renewable Energy. http://www1.eere.energy. v/hydrogenandfuelcells/ storage/pdfs/targets_onboard_hydro_storage.pdf.

    11. [11]

      (11) Sun, Y. X.; Ben, T.;Wang, L.; Qiu, S. L.; Sun, H. J. Phys. Chem. Lett. 2010, 1, 2753.  

    12. [12]

      (12) Yoon, M.; Yang, S.; Hicke, C.;Wang, E.; Geohegan, D.; Zhang, Z. Phys. Rev. Lett. 2008, 100, 206806.  

    13. [13]

      (13) Wang, L. F.; Yang, R. T. Ind. Eng. Chem. Res. 2010, 49, 3634.  

    14. [14]

      (14) Garbemglio, G.; Skoulidas, M.; Johnson, J. K. J. Phys. Chem. B 2005, 109, 13094.  

    15. [15]

      (15) Frost, H.; Snurr, R. Q. J. Phys. Chem. C 2007, 111, 18794.  

    16. [16]

      (16) Yang, Q.; Zhong, C. J. Phys. Chem. B 2005, 109, 11862.  

    17. [17]

      (17) Fu, J.; Sun, H. J. Phys. Chem. C 2009, 113, 21815.  

    18. [18]

      (18) Wang, L.; Sun, Y. X.; Sun, H. Faraday Discuss. 2011, 151, 143.  

    19. [19]

      (19) Heinz, H.; Suter, U.W. J. Phys. Chem. B 2004, 108, 18341.  

    20. [20]

      (20) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al . Gaussian 03, Revision C.02; Gaussian Inc.:Wallingford, CT, 2004.

    21. [21]

      (21) Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.  

    22. [22]

      (22) Feynman, R. P.; Hibbs, A. R. McGraw-Hill: New York, 1965.

    23. [23]

      (23) Feynman, R. P. Mod. Phys. 1948, 20, 367.  

    24. [24]

      (24) Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 1987.

    25. [25]

      (25) Martin, M. G. MCCCS Towhee, 2006, http://towhee.sourceforge. net/.

    26. [26]

      (26) Liu, L. C.; Fu, J.; Sun, H. Science in China Series B: Chemistry 2008, 38, 331. [刘连池, 付嘉, 孙淮. 中国科学B辑: 化学, 2008, 38, 331.]

    27. [27]

      (27) Materials Studio; Accelrys Inc.: San Die , CA.

    28. [28]

      (28) Bhatia, S. K.; Myers, A. L. Langmuir 2006, 22, 1688.  

  • 加载中
    1. [1]

      Yu'ang Liu Yuechao Wu Junyu Huang Tao Wang Xiaohong Liu Tianying Yan . Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method. University Chemistry, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112

    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]

      Xiaoling LUOPintian ZOUXiaoyan WANGZheng LIUXiangfei KONGQun TANGSheng 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

    4. [4]

      Zhifang SUZongjie GUANYu FANG . Process of electrocatalytic synthesis of small molecule substances by porous framework materials. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2373-2395. doi: 10.11862/CJIC.20240290

    5. [5]

      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

    6. [6]

      Ran Yu Chen Hu Ruili Guo Ruonan Liu Lixing Xia Cenyu Yang Jianglan Shui . 杂多酸H3PW12O40高效催化MgH2储氢. Acta Physico-Chimica Sinica, 2025, 41(1): 2308032-. doi: 10.3866/PKU.WHXB202308032

    7. [7]

      Zhuo WANGXiaotong LIZhipeng HUJunqiao PAN . Three-dimensional porous carbon decorated with nano bismuth particles: Preparation and sodium storage properties. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 267-274. doi: 10.11862/CJIC.20240223

    8. [8]

      Yongwei ZHANGChuang ZHUWenbin WUYongyong MAHeng YANG . Efficient hydrogen evolution reaction activity induced by ZnSe@nitrogen doped porous carbon heterojunction. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 650-660. doi: 10.11862/CJIC.20240386

    9. [9]

      Zhengyu Zhou Huiqin Yao Youlin Wu Teng Li Noritatsu Tsubaki Zhiliang Jin . Synergistic Effect of Cu-Graphdiyne/Transition Bimetallic Tungstate Formed S-Scheme Heterojunction for Enhanced Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2024, 40(10): 2312010-. doi: 10.3866/PKU.WHXB202312010

    10. [10]

      Ran HUOZhaohui ZHANGXi SULong 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

    11. [11]

      Pingping Zhu Yongjun Xie Yuanping Yi Yu Huang Qiang Zhou Shiyan Xiao Haiyang Yang Pingsheng He . Excavation and Extraction of Ideological and Political Elements for the Virtual Simulation Experiments at Molecular Level: Taking the Project “the Simulation and Computation of Conformation, Morphology and Dimensions of Polymer Chains” as an Example. University Chemistry, 2024, 39(2): 83-88. doi: 10.3866/PKU.DXHX202309063

    12. [12]

      Zhuoming Liang Ming Chen Zhiwen Zheng Kai Chen . Multidimensional Studies on Ketone-Enol Tautomerism of 1,3-Diketones By 1H NMR. University Chemistry, 2024, 39(7): 361-367. doi: 10.3866/PKU.DXHX202311029

    13. [13]

      Wentao Lin Wenfeng Wang Yaofeng Yuan Chunfa Xu . Concerted Nucleophilic Aromatic Substitution Reactions. University Chemistry, 2024, 39(6): 226-230. doi: 10.3866/PKU.DXHX202310095

    14. [14]

      Yongzhi LIHan ZHANGGangding WANGYanwei SUILei HOUYaoyu 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

    15. [15]

      Jie ZHAOHuili ZHANGXiaoqing LUZhaojie 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

    16. [16]

      Zitong Chen Zipei Su Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, 2024, 39(8): 149-162. doi: 10.3866/PKU.DXHX202311054

    17. [17]

      Qi Wang Yicong Gao Feng Lu Quli Fan . Preparation and Performance Characterization of the Second Near-Infrared Phototheranostic Probe: A New Design and Teaching Practice of Polymer Chemistry Comprehensive Experiment. University Chemistry, 2024, 39(11): 342-349. doi: 10.12461/PKU.DXHX202404141

    18. [18]

      Xueyu Lin Ruiqi Wang Wujie Dong Fuqiang Huang . 高性能双金属氧化物负极的理性设计及储锂特性. Acta Physico-Chimica Sinica, 2025, 41(3): 2311005-. doi: 10.3866/PKU.WHXB202311005

    19. [19]

      Limei CHENMengfei ZHAOLin CHENDing LIWei LIWeiye HANHongbin WANG . Preparation and performance of paraffin/alkali modified diatomite/expanded graphite composite phase change thermal storage material. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 533-543. doi: 10.11862/CJIC.20230312

    20. [20]

      Qiqi Li Su Zhang Yuting Jiang Linna Zhu Nannan Guo Jing Zhang Yutong Li Tong Wei Zhuangjun Fan . 前驱体机械压实制备高密度活性炭及其致密电容储能性能. Acta Physico-Chimica Sinica, 2025, 41(3): 2406009-. doi: 10.3866/PKU.WHXB202406009

Metrics
  • PDF Downloads(775)
  • Abstract views(2327)
  • HTML views(58)

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

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索
Address:Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888
Powered By info@rhhz.net

/

DownLoad:  Full-Size Img  PowerPoint
Return