Proton conduction in a MIL-53(Al) metal-organic framework: Confinement versus host/guest interaction

Journal of Physical Chemistry C

Volumn 118, Issue 24, 2014, Pages 13035-13041

  Eisbein, Emanuel ^a   Joswig, Jan Ole ^a   Seifert, Gotthard ^a  

^a DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLINE MATERIALS; MOLECULES; PROTON TRANSFER;

COMPETING EFFECTS; COMPUTATIONAL STUDIES; DENSITY FUNCTIONAL TIGHT BINDING METHOD; HOPPING TRANSPORT; METAL ORGANIC FRAMEWORK; MOLECULAR DYNAMICS SIMULATIONS; ONE-DIMENSIONAL CHANNELS; PROTON CONDUCTION;

ALUMINUM;

EID: 84903166449     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5043969     Document Type: Article

References (44)

1. Decoursey, T. E. Voltage-Gated Proton Channels and Other Proton Transfer Pathways Physiol. Rev. 2003, 83, 475-579
2. Franke, M. E.; Simon, U.; Moos, R.; Knezevic, A.; Müller, R.; Plog, C. Development and Working Principle of an Ammonia Gas Sensor Based on a Refined Model for Solvate Supported Proton Transport in Zeolites Phys. Chem. Chem. Phys. 2003, 5, 5195-5198
3. Ramesh, C.; Murugesan, N.; Krishnaiah, M. V.; Ganesan, V.; Periaswami, G. Improved Nafion-Based Amperometric Sensor for Hydrogen in Argon J. Solid State Electrochem. 2008, 12, 1109-1116
4. Kreuer, K.-D.; Paddison, S. J.; Spohr, E.; Schuster, M. Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology Chem. Rev. 2004, 104, 4637-4678
5. Grotthuss, C. J. T. van. Sur La Décomposition de L'eau et Des Corps Qu'elle Tient En Dissolution À L'aide de L'é lectricité Galvanique Ann. Chim. 1806, 58, 54-74
6. Ludueña, G. A.; Kühne, T. D.; Sebastiani, D. Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab Initio Molecular Dynamics Simulations Chem. Mater. 2011, 23, 1424-1429
7. Schuster, M.; Kreuer, K.-D.; Steininger, H.; Maier, J. Proton Conductivity and Diffusion Study of Molten Phosphonic Acid H3PO3 Solid State Ionics 2008, 179, 523-528
8. Weber, J.; Kreuer, K.-D.; Maier, J.; Thomas, A. Proton Conductivity Enhancement by Nanostructural Control of Poly(benzimidazole)-Phosphoric Acid Adducts Adv. Mater. 2008, 20, 2595-2598
9. Kreuer, K.-D.; Schuster, M.; Obliers, B.; Diat, O.; Traub, U.; Fuchs, A.; Klock, U.; Paddison, S. J.; Maier, J. Short-Side-Chain Proton Conducting Perfluorosulfonic Acid Ionomers: Why They Perform Better in PEM Fuel Cells J. Power Sources 2008, 178, 499-509
10. Herz, H. G.; Kreuer, K.-D.; Maier, J.; Scharfenberger, G.; Schuster, M. F. H.; Meyer, W. H. New Fully Polymeric Proton Solvents with High Proton Mobility Electrochim. Acta 2003, 48, 2165-2171
11. Steininger, H.; Schuster, M.; Kreuer, K.-D.; Kaltbeitzel, A.; Bingöl, B.; Meyer, W. H.; Schauff, S.; Brunklaus, G.; Maier, J.; Spiess, H. W. Intermediate Temperature Proton Conductors for PEM Fuel Cells Based on Phosphonic Acid as Protogenic Group: A Progress Report Phys. Chem. Chem. Phys. 2007, 9, 1764-1773
12. Steininger, H.; Schuster, M.; Kreuer, K.-D.; Maier, J. Intermediate Temperature Proton Conductors Based on Phosphonic Acid Functionalized Oligosiloxanes Solid State Ionics 2006, 177, 2457-2462
13. Joswig, J.-O.; Hazebroucq, S.; Seifert, G. Properties of the Phosphonic-Acid Molecule and the Proton Transfer in the Phosphonic-Acid Dimer J. Mol. Struct.: THEOCHEM 2007, 816, 119-123
14. Joswig, J.-O.; Seifert, G. Aspects of the Proton Transfer in Liquid Phosphonic Acid J. Phys. Chem. B 2009, 113, 8475-8480
15. Chen, H.; Yan, T.; Voth, G. a. A Computer Simulation Model for Proton Transport in Liquid Imidazole J. Phys. Chem. A 2009, 113, 4507-4517
16. Münch, W.; Kreuer, K.-D.; Silvestri, W.; Maier, J.; Seifert, G. The Diffusion Mechanism of an Excess Proton in Imidazole Molecule Chains: First Results of an Ab Initio Molecular Dynamics Study Solid State Ionics 2001, 437-443
17. Kawada, A.; McGhie, A. R.; Labes, M. M. Protonic Conductivity in Imidazole Single Crystal J. Chem. Phys. 1970, 52, 3121-3125
18. Marschall, R.; Sharifi, M.; Wark, M.. Proton Conductivity of Imidazole Functionalized Ordered Mesoporous Silica: Influence of Type of Anchorage, Chain Length and Humidity Microporous Mesoporous Mater. 2009, 123, 21-29
19. Cavalcanti, W. L.; Portaluppi, D. F.; Joswig, J.-O. Preconditioning Immobilized Imidazole Arrays for Optimal Proton-Transfer Feasibility J. Chem. Phys. 2010, 133, 104703-1-104703-6
20. Tölle, P.; Cavalcanti, W. L.; Hoffmann, M.; Köhler, C.; Frauenheim, T. Modelling of Proton Diffusion in Immobilised Imidazole Systems for Application in Fuel Cells Fuel Cells 2008, 8, 236-243
21. Tölle, P.; Köhler, C. Water Free Proton Transport in Imidazole Functionalised Silicon Dioxide Material: Calculation of Free Energy Barrier Dependent on the mCEC Proton Coordinate Phys. Status Solidi B 2012, 249, 376-383
22. Mann, D. J.; Halls, M. D. Water Alignment and Proton Conduction inside Carbon Nanotubes Phys. Rev. Lett. 2003, 90, 195503/1-4
23. Hurd, J. A.; Vaidhyanathan, R.; Thangadurai, V.; Ratcliffe, C. I.; Moudrakovski, I. L.; Shimizu, G. K. H. Anhydrous Proton Conduction at 150 °C in a Crystalline Metal-Organic Framework Nat. Chem. 2009, 1, 705-710
24. Bureekaew, S.; Horike, S.; Higuchi, M.; Mizuno, M.; Kawamura, T.; Tanaka, D.; Yanai, N.; Kitagawa, S. One-Dimensional Imidazole Aggregate in Aluminium Porous Coordination Polymers with High Proton Conductivity Nat. Mater. 2009, 8, 831-836
25. Iannuzzi, M.; Parrinello, M. Proton Transfer in Heterocycle Crystals Phys. Rev. Lett. 2004, 93, 025901-1-025901-4
26. Iannuzzi, M. Proton Transfer in Imidazole-Based Molecular Crystals J. Chem. Phys. 2006, 124, 204710-1-204710-10
27. Yaghi, O. M.; O'Keeffe, M.; Ockwig, N. W.; Chae, H. K.; Eddaoudi, M.; Kim, J. Reticular Synthesis and the Design of New Materials Nature 2003, 423, 705-714
28. n Science 1999, 283, 1148-1150
29. Rosi, N. L.; Eddaoudi, M.; Kim, J.; O'Keeffe, M.; Yaghi, O. M. Advances in the Chemistry of Metal-Organic Frameworks CrystEngComm 2002, 4, 401-404
30. Rowsell, J. L. C.; Yaghi, O. M. Metal-Organic Frameworks: A New Class of Porous Materials Microporous Mesoporous Mater. 2004, 73, 3-14
31. 2 Microporous Mesoporous Mater. 2004, 73, 81-88
32. Loiseau, T.; Serre, C.; Huguenard, C.; Fink, G.; Taulelle, F.; Henry, M.; Bataille, T.; Férey, G. A Rationale for the Large Breathing of the Porous Aluminum Terephthalate (MIL-53) upon Hydration Chemistry 2004, 10, 1373-1382
33. 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
34. Porezag, D.; Frauenheim, T.; Köhler, T.; Seifert, G.; Kaschner, R. Construction of Tight-Binding-like Potentials on the Basis off Density-Functional Theory: Application to Carbon Phys. Rev. B 1995, 51, 947-957
35. Seifert, G.; Porezag, D.; Frauenheim, T. Calculations of Molecules, Clusters, and Solids with a Simplified LCAO-DFT-LDA Scheme Int. J. Quantum Chem. 1996, 58, 185-192
36. Seifert, G.; Joswig, J.-O. Density-Functional Tight Binding-an Approximate Density-Functional Theory Method Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2012, 2, 456-465
37. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties Phys. Rev. B 1998, 58, 7260-7268
38. Heine, T.; Rapacioli, M.; Patchkovskii, S.; Frenzel, J.; Köster, A. M.; Calaminici, P.; Escalante, S.; Duarte, H. A.; Flores, R.; Geudtner, G.; deMon, deMon-Nano ed., NRC: Ottawa, 2009.
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
40. Köster, A. M.; Geudtner, G.; Goursot, A.; Heine, T.; Vela, A.; Salahub, D. R.; Patchkovskii, S. deMon; NRC: Ottawa, 2004.
41. Wang, H.; Xu, X.; Johnson, N. M.; Dandala, N. K. R.; Ji, H.-F. High Proton Conductivity of Water Channels in a Highly Ordered Nanowire Angew. Chem., Int. Ed. 2011, 50, 12538-12541
42. Berkelbach, T. C.; Lee, H.-S.; Tuckerman, M. E. Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study Phys. Rev. Lett. 2009, 103, 238302-1-238302-4
43. Bothma, J. P.; Gilmore, J. B.; McKenzie, R. H. The Role of Quantum Effects in Proton Transfer Reactions in Enzymes: Quantum Tunneling in a Noisy Environment? New J. Phys. 2010, 12, 055002-1-055002-27
44. Woutersen, S.; Bakker, H. J. Ultrafast Vibrational and Structural Dynamics of the Proton in Liquid Water Phys. Rev. Lett. 2006, 96, 5-8