Surface termination of the metal-organic framework HKUST-1: A theoretical investigation

Journal of Physical Chemistry Letters

Volumn 5, Issue 18, 2014, Pages 3206-3210

  Amirjalayer, Saeed ^b   Tafipolsky, Maxim ^c   Schmid, Rochus ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b UNIVERSITY OF MÜNSTER   (Germany)

^c UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

Catalysis; Interfaces; Porous materials; Surfaces

Indexed keywords

CALCULATIONS; CATALYSIS; CRYSTALLINE MATERIALS; ORGANIC POLYMERS; ORGANOMETALLICS; POROUS MATERIALS; SURFACES;

CRYSTAL MORPHOLOGIES; DFT CALCULATION; EXPERIMENTAL INVESTIGATIONS; FIRST PRINCIPLES; METAL ORGANIC FRAMEWORK; SURFACE TERMINATION; THEORETICAL INVESTIGATIONS; THEORETICAL SIMULATION;

INTERFACES (MATERIALS);

EID: 84990177364     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz5012065     Document Type: Article

References (38)

1. Rowsell, J. L. C.; Yaghi, O. M. Metal-Organic Frameworks: A New Class of Porous Materials. Microporous Mesoporous Mater. 2004, 73, 3-14.
2. Kitagawa, S.; Kitaura, R.; Noro, S. Functional Porous Coordination Polymers. Angew. Chem., Int. Ed. 2004, 43, 2334-2375.
3. Ferey, G. Hybrid Porous Solids: Past, Present, Future. Chem. Soc. Rev. 2008, 37, 191-214.
4. Li, Y.-S.; Liang, F.-Y.; Bux, H.; Feldhoff, A.; Yang, W.-S.; Caro, J. Molecular Sieve Membrane: Supported Metal-Organic Framework with High Hydrogen Selectivity. Angew. Chem., Int. Ed. 2010, 49, 548-551.
5. Shah, M.; McCarthy, M. C.; Sachdeva, S.; Lee, A. K.; Jeong, H.-K. Current Status of Metal-Organic Framework Membranes for Gas Separations: Promises and Challenges. Ind. Eng. Chem. Res. 2012, 51, 2179-2199.
6. Yazaydin, A. O.; Snurr, R. Q.; Park, T.-H.; Koh, K.; Liu, J.; LeVan, M. D.; Benin, A. I.; Jakubczak, P.; Lanuza, M.; Galloway, D. B.; et al. Screening of Metal-Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach. J. Am. Chem. Soc. 2009, 131, 18198-18199.
7. Zacher, D.; Schmid, R.; Woll, C.; Fischer, R. A. Surface Chemistry of Metal-Organic Frameworks at the Liquid-Solid Interface. Angew. Chem., Int. Ed. 2011, 50, 176-199.
8. n. Science 1999, 283, 1148-1150.
9. 2O Tunable with Functionalized Self-Assembled Monolayers. J. Am. Chem. Soc. 2007, 129, 8054-8055.
10. Shekhah, O.; Wang, H.; Kowarik, S.; Schreiber, F.; Paulus, M.; Tolan, M.; Sternemann, C.; Evers, F.; Zacher, D.; Fischer, R. A.; et al. Step-by-Step Route for the Synthesis of Metal Organic Frameworks. J. Am. Chem. Soc. 2007, 129, 15118-15119.
11. Shekhah, O.; Wang, H.; Zacher, D.; Fischer, R. A.; Woll, C. Growth Mechanism of Metal-Organic Frameworks: Insights into the Nucleation by Employing a Step-by-Step Route. Angew. Chem., Int. Ed. 2009, 48, 5038-5041.
12. Diring, S.; Furukawa, S.; Takashima, Y.; Tsuruoka, T.; Kitagawa, S. Controlled Multiscale Synthesis of Porous Coordination Polymer in Nano/Micro Regimes. Chem. Mater. 2010, 22, 4531-4538.
13. Shoaee, M.; Anderson, M.; Attfield, M. Crystal Growth of the Nanoporous Metal-Organic Framework HKUST-1 Revealed by in Situ Atomic Force Microscopy. Angew. Chem., Int. Ed. 2008, 47, 8525-8525.
14. 2O Thin Films on Modified QCM-Gold Electrodes - Water Sorption Isotherms. Microporous Mesoporous Mater. 2008, 114, 380-386.
15. Hinterholzinger, F.; Scherb, C.; Ahnfeldt, T.; Stock, N.; Bein, T. Oriented growth of the functionalized metal-organic framework CAU-1 on -OH- and -COOH-terminated self-assembled monolayers. Phys. Chem. Chem. Phys. 2010, 12, 4515-4520.
16. Schoedel, A.; Scherb, C.; Bein, T. Oriented Nanoscale Films of Metal-Organic Frameworks By Room-Temperature Gel-Layer Synthesis. Angew. Chem., Int. Ed. 2010, 49, 7225-7228.
17. Scherb, C.; Williams, J. J.; Hinterholzinger, F.; Bauer, S.; Stock, N.; Bein, T. Implementing Chemical Functionality into Oriented Films of Metal-Organic Frameworks on Self-Assembled Monolayers. J. Mater. Chem. 2011, 21, 14849-14856.
18. Hinterholzinger, F. M.; Wuttke, S.; Roy, P.; Preuße, T.; Schaate, A.; Behrens, P.; Godt, A.; Bein, T. Highly Oriented Surface-Growth and Covalent Dye Labeling of Mesoporous Metal-Organic Frameworks. Dalton Trans. 2012, 41, 3899-3901.
19. Shoaee, M.; Agger, J. R.; Anderson, M. W.; Attfield, M. P. Crystal Form Defects and Growth of the Metal Organic Framework HKUST-1 Revealed by Atomic Force Microscopy. CrystEngComm 2008, 10, 646-648.
20. Cubillas, P.; Anderson, M. W.; Attfield, M. P. Crystal Growth Mechanisms and Morphological Control of the Prototypical Metal-Organic Framework MOF-5 Revealed by Atomic Force Microscopy. Chem. - Eur. J. 2012, 18, 15406-15415.
21. Attfield, M. P.; Cubillas, P. Crystal Growth of Nanoporous Metal Organic Frameworks. Dalton Trans. 2012, 41, 3869-3878.
22. John, N. S.; Scherb, C.; Shoaee, M.; Anderson, M. W.; Attfield, M. P.; Bein, T. Single Layer Growth of Sub-Micron Metal-Organic Framework Crystals Observed by in Situ Atomic Force Microscopy. Chem. Commun. 2009, 6294-6296.
23. 2(110) as a Function of Oxygen Pressure. Phys. Rev. B 2001, 65, 035406.
24. Tafipolsky, M.; Amirjalayer, S.; Schmid, R First-Principles-Derived Force Field for Copper Paddle-Wheel-Based Metal-Organic Frameworks. J. Phys. Chem. C 2010, 114, 14402-14409.
25. Amirjalayer, S.; Tafipolsky, M.; Schmid, R Exploring Network Topologies of Copper Paddle Wheel Based Metal-Organic Frameworks with a First-Principles Derived Force Field. J. Phys. Chem. C 2011, 115, 15133-15139.
26. Cossi, M.; Rega, N; Scalmani, G; Barone, V. Energies, Structures, And Electronic Properties of Molecules in Solution with the C-PCM Solvation Model. J. Comput. Chem. 2003, 24, 669-681.
27. Barone, V.; Cossi, M. Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model. J. Phys. Chem. A 1998, 102, 1995-2001.
28. Srivastava, G P. Theory of Semiconductor Surface Reconstruction. Rep. Prog. Phys. 1997, 60, 561-613.
29. Odbadrakh, K.; Lewis, J. P.; Nicholson, D. M.; Petrova, T.; Michalkova, A.; Leszczynski, J. Interactions of Cyclotrimethylene Trinitramine (RDX) with Metal Organic Framework IRMOF-1. J. Phys. Chem. C 2010, 114, 3732-3736.
30. Zybaylo, O.; Shekhah, O.; Wang, H.; Tafipolsky, M.; Schmid, R; Johannsmann, D.; Woll, C. A Novel Method to Measure Diffusion Coefficients in Porous Metal-Organic Frameworks. Phys. Chem. Chem. Phys. 2010, 12, 8093-8098.
31. To compute energy differences with (nonreactive) MM force fields, it is necessary to perform isodesmic reactions without changes in the number and nature of the bonds to make a valid comparison between two configurations on the same potential energy surface.
32. Wulff, G Velocity of Growth and Dissolution of Crystal Faces. Z. Kristallogr. 1901, 34, 449-530.
33. Herring, C. Some Theorems on the Free Energies of Crystal Surfaces. Phys. Rev. 1951, 82, 87-93.
34. Munuera, C.; Shekhah, O.; Wang, H.; Woll, C.; Ocal, C. The Controlled Growth of Oriented Metal-Organic Frameworks on Functionalized Surfaces As Followed by Scanning Force Microscopy. Phys. Chem. Chem. Phys. 2008, 10, 7257-7261.
35. Umemura, A; Diring, S.; Furukawa, S.; Uehara, H.; Tsuruoka, T.; Kitagawa, S. Morphology Design of Porous Coordination Polymer Crystals by Coordination Modulation. J. Am. Chem. Soc. 2011, 133, 15506-15513.
36. Ulman, A. Formation and Structure of Self-Assembled Monolayers. Chem. Rev. 1996, 96, 1533-1554.
37. Love, J. C.; Estroff, L. A.; Kriebel, J. K.; Nuzzo, R G; Whitesides, G M. Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology. Chem. Rev. 2005, 105, 1103-1170.
38. Zacher, D.; Shekhah, O.; Woll, C.; Fischer, R A Thin Films of Metal-Organic Frameworks. Chem. Soc. Rev. 2009, 38, 1418-1429.