Low-Temperature Adsorption of H2 and D2 on Dehydrated and Water Precovered CPO-27-Ni

Journal of Physical Chemistry C

Volumn 120, Issue 40, 2016, Pages 23083-23092

  Drenchev, Nikola ^a   Mihaylov, Mihail ^a   Dietzel, Pascal D C ^b   Albinati, Alberto ^c   Georgiev, Peter A ^c   Hadjiivanov, Konstantin ^a  

^a INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

^b UNIVERSITY OF BERGEN   (Norway)

^c UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROGEN STORAGE; MOLECULES; ORGANOMETALLICS; TEMPERATURE;

ADSORPTION ENTHALPIES; ATTRACTIVE INTERACTIONS; CO STRETCHING FREQUENCIES; INTERACTION STRENGTH; LOW TEMPERATURE CO ADSORPTION; METALORGANIC FRAMEWORKS (MOFS); STRETCHING FREQUENCY; VIBRATIONAL SIGNATURE;

NICKEL;

EID: 84991758958     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b08722     Document Type: Article

References (38)

1. Murray, L. J.; Dinca, M.; Long, J. R. Hydrogen Storage in Metal-Organic Frameworks Chem. Soc. Rev. 2009, 38, 1294-1314 10.1039/b802256a
2. Liu, Y.; Kabbour, H.; Brown, C. M.; Neumann, D. A.; Ahn, C. C. Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal-Organic Frameworks Langmuir 2008, 24, 4772-4777 10.1021/la703864a
3. Vitillo, J. G.; Regli, L.; Chavan, S.; Ricchiardi, G.; Spoto, G.; Dietzel, P. D. C.; Bordiga, S.; Zecchina, A. Role of Exposed Metal Sites in Hydrogen Storage in MOFs J. Am. Chem. Soc. 2008, 130, 8386-8396 10.1021/ja8007159
4. 2(dhtp) (CPO-27-M; M = Ni, Co, Mg) Chem. Commun. 2010, 46, 4962-4964 10.1039/c0cc00091d
5. 2 Interaction with Divalent Cations in Isostructural MOFs: a Key Study for Variable Temperature Infrared Spectroscopy Dalton Trans. 2013, 42, 12586-12595 10.1039/c3dt51312b
6. 2 Can. J. Phys. 1957, 35, 730-743 10.1139/p57-079
7. Cohen de Lara, E. Electric Field Effect on Molecules: Relation between the Orientation of the Molecule with Respect to the Field and the Vibrational Frequency Shift Observed in IR Spectra of Molecules Adsorbed in Zeolites Phys. Chem. Chem. Phys. 1999, 1, 501-505 10.1039/a804432e
8. Hadjiivanov, K. Identification and Characterization of Surface Hydroxyl Groups by Infrared Spectroscopy Adv. Catal. 2014, 57, 99-318 10.1016/B978-0-12-800127-1.00002-3
9. + Sites in Copper-Modified ZSM-5 Phys. Chem. Chem. Phys. 2004, 6, 5250-5255 10.1039/b409848j
10. 2 Adsorbed within Isostructural Metal-Organic Frameworks J. Am. Chem. Soc. 2011, 133, 20310-20318 10.1021/ja2071384
11. FitzGerald, S. A.; Nelson, J. C.; Gilmour, E.; Rowsell, J. L. C. Infrared Overtone Spectroscopy of Adsorbed Hydrogen in MOF-5 J. Mol. Spectrosc. 2015, 307, 20-26 10.1016/j.jms.2014.11.001
12. 2 in NaA J. Chem. Phys. 1998, 109, 6469-6475 10.1063/1.477292
13. Wiberg, E.; Wiberg, N. Inorganic Chemistry; Academic Press: New York, 2001.
14. 2) with OH (OD) Groups in a ZSM-5 Zeolite: FTIR Study of the Isotopic Effects J. Phys. Chem. C 2014, 118, 25118-25123 10.1021/jp509166c
15. Rosi, N. L.; Kim, J.; Eddaoudi, M.; Chen, B.; O'Keeffe, M.; Yaghi, O. M. Rod Packings and Metal-Organic Frameworks Constructed from Rod-Shaped Secondary Building Units J. Am. Chem. Soc. 2005, 127, 1504-1518 10.1021/ja045123o
16. Brown, C. M.; Ramirez-Cuesta, A. J.; Her, J.-H.; Wheatley, P. S.; Morris, R. E. Structure and Spectroscopy of Hydrogen Adsorbed in a Nickel Metal-Organic Framework Chem. Phys. 2013, 427, 3-8 10.1016/j.chemphys.2013.08.010
17. 2 Complex in a Cu-Exchanged ZSM-5 zeolite J. Am. Chem. Soc. 2007, 129, 8086-8087 10.1021/ja072240l
18. Rosnes, M. H.; Opitz, M.; Frontzek, M.; Lohstroh, W.; Embs, J. P.; Georgiev, P. A.; Dietzel, P. D. C. Intriguing Differences in Hydrogen Adsorption in CPO-27 Materials Induced by Metal Substitution J. Mater. Chem. A 2015, 3, 4827-4839 10.1039/C4TA05794E
19. Nijem, N.; Veyan, J.-F.; Kong, L.; Wu, H.; Zhao, Y.; Li, J.; Langreth, D. C.; Chabal, Y. J. Molecular Hydrogen "Pairing" Interaction in a Metal Organic Framework System with Unsaturated Metal Centers (MOF-74) J. Am. Chem. Soc. 2010, 132, 14834-14848 10.1021/ja104923f
20. 2 in Metal-Organic Frameworks with Unsaturated Metal Centers: MOF-74-Cobalt J. Am. Chem. Soc. 2011, 133, 4782-4784 10.1021/ja2010863
21. Dietzel, P. D. C.; Panella, B.; Hirscher, M.; Blom, R.; Fjellvag, H. Hydrogen Adsorption in a Nickel Based Coordination Polymer with Open Metal Sites in the Cylindrical Cavities of the Desolvated Framework Chem. Commun. 2006, 42, 959-961 10.1039/b515434k
22. Torrent, M.; Jollet, F.; Bottin, F.; Zerah, G.; Gonze, X. Implementation of the Projector Augmented-Wave Method in the ABINIT Code: Application to the Study of Iron under Pressure Comput. Mater. Sci. 2008, 42, 337-351 10.1016/j.commatsci.2007.07.020
23. Gonze, X.; Amadon, B.; Anglade, P.-M.; Beuken, J.-M.; Bottin, F.; Boulanger, P.; Bruneval, F.; Caliste, D.; Caracas, R.; Cote, M. et al. ABINIT: First-Principles Approach to Material and Nanosystem Properties Comput. Phys. Commun. 2009, 180, 2582-2615 10.1016/j.cpc.2009.07.007
24. Bottin, F.; Leroux, S.; Knyazev, A.; Zerah, G. Large-Scale Ab Initio Calculations Based on Three Levels of Parallelization Comput. Mater. Sci. 2008, 42, 329-336 10.1016/j.commatsci.2007.07.019
25. Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Band Theory and Mott Insulators: Hubbard U instead of Stoner I Phys. Rev. B: Condens. Matter Mater. Phys. 1991, 44, 943-954 10.1103/PhysRevB.44.943
26. Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Density-Functional Theory and Strong Interactions: Orbital Ordering in Mott-Hubbard Insulators Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 52, R5467-R5470 10.1103/PhysRevB.52.R5467
27. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al., Gaussian 09, revision D.01; Gaussian, Inc.: Wallingford, CT, 2013.
28. Chai, J.-D.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10, 6615-6620 10.1039/b810189b
29. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344
30. Rappoport, D.; Furche, F. Property-Optimized Gaussian Basis Sets for Molecular Response calculations J. Chem. Phys. 2010, 133, 134105 10.1063/1.3484283
31. Boys, S. F.; Bernardi, F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566 10.1080/00268977000101561
32. Hadjiivanov, K.; Vayssilov, G. Characterization of Oxide Surfaces and Zeolites by Carbon Monoxide as an IR Probe Molecule Adv. Catal. 2002, 47, 307-511 10.1016/S0360-0564(02)47008-3
33. Hadjiivanov, K.; Knözinger, H.; Mihaylov, M. FTIR Study of CO Adsorption on Ni-ZSM-5 J. Phys. Chem. B 2002, 106, 2618-2624 10.1021/jp0132782
34. 18O Co-adsorption and Computational Modeling J. Phys. Chem. C 2012, 116, 22823-22831 10.1021/jp304972u
35. 2 Samples J. Chem. Soc., Faraday Trans. 1998, 94, 1901-1905 10.1039/a801892h
36. Hadjiivanov, K. IR Study of CO and NOx Sorption on Ag-ZSM-5 Microporous Mesoporous Mater. 1998, 24, 41-49 10.1016/S1387-1811(98)00147-4
37. 2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations J. Am. Chem. Soc. 2014, 136, 10752-10761 10.1021/ja505318p
38. Bonino, F.; Chavan, S.; Vitillo, J. G.; Groppo, E.; Agostini, G.; Lamberti, C.; Dietzel, P. D. C.; Prestipino, C.; Bordiga, S. Local Structure of CPO-27-Ni Metallorganic Framework upon Dehydration and Coordination of NO Chem. Mater. 2008, 20, 4957-4968 10.1021/cm800686k