Effects of substituent groups and central metal ion on hydrogen adsorption in zeolitic imidazolate frameworks

Chemical Engineering Science

Volumn 97, Issue , 2013, Pages 60-66

  Chen, Er Yu ^a   Liu, Ying Chun ^a   Sun, Tian Yang ^a   Wang, Qi ^a   Liang, Li Jun ^a  

^a ZHEJIANG UNIVERSITY   (China)

Author keywords

Adsorption; Nanostructure; Porous media; Simulation; Substituent group; Zeolitic imidazolate frameworks (ZIFs)

Indexed keywords

ADSORPTION; CHEMICAL BONDS; ELECTRONEGATIVITY; FUNCTIONAL GROUPS; HYDROGEN; METAL IONS; NANOSTRUCTURES; ORGANIC POLYMERS; POROUS MATERIALS; ZINC COMPOUNDS;

ELECTRON DELOCALIZATION; GRAND CANONICAL MONTE CARLO SIMULATION; HIGH-PRESSURE CONDITION; HYDROGEN ADSORPTION; SATURATION ADSORPTION; SIMULATION; SUBSTITUENT GROUP; ZEOLITIC IMIDAZOLATE FRAMEWORKS;

GAS ADSORPTION;

EID: 84877810260     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2013.03.044     Document Type: Article

References (25)

1. Allen M., Tildesley D. Computer Simulation of Liquids 1989, Oxford University Press, Oxford, UK.
2. Banerjee R., Furukawa H., Britt D., Knobler C., O'Keeffe M., Yaghi O.M. Control of pore size and functionality in isoreticular zeolitic imidazolate frameworks and their carbon dioxide selective capture properties. J. Am. Chem. Soc. 2009, 131:3875-3877.
3. 2 capture. Science 2008, 319:939-943.
4. Browning D.J., Gerrard M.L., Lakeman J.B., Mellor I.M., Mortimer R.J., Turpin M.C. Studies into the storage of hydrogen in carbon nanofibers: proposal of a possible reaction mechanism. Nano Lett. 2002, 2:201-205.
5. Buch V. Path-integral simulations of mixed para-D-2 and ortho-D-2 clusters-the orientational effects. J. Chem. Phys 1994, 100:7610-7629.
6. Campanelli A.R., Domenicano A., Ramondo F., Hargittai I. Group electronegativities from benzene ring deformations: a quantum chemical study. J. Phys. Chem. A 2004, 108:4940-4948.
7. Chen E.Y., Liu Y.C., Zhou M., Zhang L., Wang Q. Effects of structure on hydrogen adsorption in zeolitic imidazolate frameworks. Chem. Eng. Sci. 2012, 71:178-184.
8. 2 adsorbents: ab initio based grand canonical Monte Carlo simulation. J. Phys. Chem. C 2010, 114:12039-12047.
9. Huang H.L., Zhang W.J., Liu D.H., Liu B., Chen G.J., Zhong C.L. Effect of temperature on gas adsorption and separation in ZIF-8: a combined experimental and molecular simulation study. Chem. Eng. Sci. 2011, 66:6297-6305.
10. 2O)(1.67): a metalorganic open-framework with sodalite topology. Chin. Sci. Bull. 2003, 48:1531-1534.
11. Lueking A.D., Pan L., Narayanan D.L., Clifford C.E.B. Effect of expanded graphite lattice in exfoliated graphite nanoribers on hydrogen storage. J. Phys. Chem. B 2005, 109:12710-12717.
12. Monnery W.D., Svrcek W.Y., Satyro M.A. Gaussian-like volume shifts for the Peng-Robinson equation of state. Ind. Eng. Chem. Res. 1998, 37:1663-1672.
13. Morris W., Leung B., Furukawa H., Yaghi O.K., He N., Hayashi H., Houndonougbo Y., Asta M., Laird B.B., Yaghi O.M. A combined experimental-computational investigation of carbon dioxide capture in a series of isoreticular zeolitic imidazolate frameworks. J. Am. Chem. Soc. 2010, 132:11006-11008.
14. Park K.S., Ni Z., Cote A.P., Choi J.Y., Huang R., Uribe-Romo F.J., Chae H.K., O'Keeffe M., Yaghi O.M. Exceptional chemical and thermal stability of zeolitic imidazolate frameworks. Proc. Natl. Acad. Sci. USA 2006, 103:10186-10191.
15. Peralta D., Chaplais G., Simon-Masseron A., Barthelet K., Pirngruber G.D. Synthesis and adsorption properties of ZIF-76 isomorphs. Microporous Mesoporous Mater. 2012, 153:1-7.
16. Rappe A.K., Casewit C.J., Colwell K.S., Goddard W.A., Skiff W.M. Uff, a full periodic-table force-field for molecular mechanics and molecular-dynamics simulations. J. Am. Chem. Soc. 1992, 114:10024-10035.
17. Sakintuna B., Lamari-Darkrim F., Hirscher M. Metal hydride materials for solid hydrogen storage: a review. Int. J. Hydrogen Energ. 2007, 32:1121-1140.
18. Sherif S.A., Barbir F., Veziroglu T.N. Wind energy and the hydrogen economy-review of the technology. Sol. Energy 2005, 78:647-660.
19. Shi Q., Chen Z.F., Song Z.W., Li J.P., Dong J.X. Synthesis of ZIF-8 and ZIF-67 by steam-assisted conversion and an investigation of their tribological behaviors. Angew. Chem. Int. Ed 2011, 50:672-675.
20. Stephens F.H., Pons V., Baker R.T. Ammonia - borane: the hydrogen source par excellence?. Dalton Trans 2007, 2613-2626.
21. Thornton A.W., Dubbeldam D., Liu M.S., Ladewig B.P., Hill A.J., Hill M.R. Feasibility of zeolitic imidazolate framework membranes for clean energy applications. Energy Environ. Sci. 2012, 5:7637-7646.
22. Zhang L., Wang Q., Liu Y.-C. Design for hydrogen storage materials via observation of adsorption sites by computer tomography. J. Phys. Chem. B 2007, 111:4291-4295.
23. 2 adsorption on ZIF-8 crystals modified by enhancing basicity of surface. Chem. Eng. Sci. 2011, 66:4878-4888.
24. Zhou M., Wang Q., Zhang L., Liu Y.-C., Kang Y. Adsorption sites of hydrogen in zeolitic imidazolate frameworks. J. Phys. Chem. B 2009, 113:11049-11053.
25. Zhou W., Wu H., Hartman M.R., Yildirim T. Hydrogen and methane adsorption in metal-organic frameworks: a high-pressure volumetric study. J. Phys. Chem. C 2007, 111:16131-16137.