Ring current effects: Factors affecting the NMR chemical shift of molecules adsorbed on porous carbons

Journal of Physical Chemistry C

Volumn 118, Issue 14, 2014, Pages 7508-7514

  Forse, Alexander C ^a   Griffin, John M ^a   Presser, Volker ^b   Gogotsi, Yury ^c   Grey, Clare P ^a,d  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b SAARLAND UNIVERSITY   (Germany)

^c Drexel University   (United States)

^d STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBIDES; CARBON; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POROUS MATERIALS; SHIELDING;

CARBIDE DERIVED CARBON; DELOCALIZED ELECTRON; ELECTROCHEMICAL ENERGY STORAGE; NMR CHEMICAL SHIFTS; NUCLEAR MAGNETIC RESONANCE(NMR); NUCLEUS-INDEPENDENT CHEMICAL SHIFTS; RESONANCE FREQUENCIES; RING CURRENT EFFECTS;

MOLECULES;

EID: 84898435801     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp502387x     Document Type: Article

References (48)

1. Simon, P.; Gogotsi, Y. Capacitive Energy Storage in Nanostuctured Carbon-Electrolyte Systems Acc. Chem. Res. 2013, 46, 1094-1103
2. Porada, S.; Zhao, R.; van der Wal, A.; Presser, V.; Biesheuvel, P. M. Review on the Science and Technology of Water Desalination by Capacitive Deionization Prog. Mater. Sci. 2013, 58, 1388-1442
3. Ismail, A. F.; David, L. I. B. A Review on the Latest Development of Carbon Membranes for Gas Separation J. Membr. Sci. 2001, 193, 1-18
4. Candelaria, S. L.; Shao, Y.; Zhou, W.; Li, X.; Xiao, J.; Zhang, J.-G.; Wang, Y.; Liu, J.; Li, J.; Cao, G. Nanostructured Carbon for Energy Storage and Conversion Nano Energy 2012, 1, 195-220
5. Marsh, H.; Rodriguez-Reinoso, F. Activated Carbon, 1 st ed.; Elsevier Science Ltd.: Amsterdam, 2006.
6. Harris, P. New Perspectives on the Structure of Graphitic Carbons Crit. Rev. Solid State Mater. Sci. 2005, 30, 235-253
7. Gogotsi, Y.; Nikitin, A.; Ye, H.; Zhou, W.; Fischer, J. E.; Yi, B.; Foley, H. C.; Barsoum, M. W. Nanoporous Carbide-derived Carbon with Tunable Pore Size Nat. Mater. 2003, 2, 591-594
8. Dash, R.; Chmiola, J.; Yushin, G.; Gogotsi, Y.; Laudisio, G.; Singer, J.; Fischer, J.; Kucheyev, S. Titanium Carbide Derived Nanoporous Carbon for Energy-Related Applications Carbon 2006, 44, 2489-2497
9. Presser, V.; Heon, M.; Gogotsi, Y. Carbide-Derived Carbons-From Porous Networks to Nanotubes and Graphene Adv. Funct. Mater. 2011, 21, 810-833
10. Sevilla, M.; Mokaya, R. Energy Storage Applications of Activated Carbons: Supercapacitors and Hydrogen Storage Energy Environ. Sci. 2014, 10.1039/C3EE43525C
11. Chmiola, J.; Yushin, G.; Gogotsi, Y.; Portet, C.; Simon, P.; Taberna, P.-L. Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer Science 2006, 313, 1760-1763
12. Borchardt, L.; Oschatz, M.; Kaskel, S. Tailoring Porosity in Carbon Materials for Supercapacitor Applications Mater. Horiz. 2014, 10.1039/c3mh00112a
13. 2O Adsorbed onto Activated Carbon J. Chem. Soc., Faraday Trans. 1995, 91, 1795-1799
14. Harris, R. K.; Thompson, T. V.; Norman, P. R.; Pottage, C. Adsorption Competition onto Activated Carbon, Studied by Magic-Angle Spinning NMR J. Chem. Soc., Faraday. Trans. 1996, 92, 2615-2618
15. Harris, R. K.; Thompson, T. V.; Norman, P. R.; Pottage, C. Phosphorus-31 NMR Studies of Adsorption onto Activated Carbon Carbon 1999, 37, 1425-1430
16. Dickinson, L. M.; Harris, R. K.; Shaw, J. A.; Chinn, M.; Norman, P. R. Oxygen-17 and Deuterium NMR Investigation into the Adsorption of Water on Activated Carbon Magn. Reson. Chem. 2000, 38, 918-924
17. Lee, S.-I.; Saito, K.; Kanehashi, K.; Hatakeyama, M.; Mitani, S.; Yoon, S.-H.; Korai, Y.; Mochida, I. 11B NMR Study of the Anion in Activated Carbons at Various Stages of Charge of EDLCs in Organic Electrolyte Carbon 2006, 44, 2578-2586
18. Anderson, R. J.; McNicholas, T. P.; Kleinhammes, A.; Wang, A.; Liu, J.; Wu, Y. NMR Methods for Characterizing the Pore Structures and Hydrogen Storage Properties of Microporous Carbons J. Am. Chem. Soc. 2010, 132, 8618-8626
19. Wang, H.; Köster, T. K.-J.; Trease, N. M.; Ségalini, J.; Taberna, P.-L.; Simon, P.; Gogotsi, Y.; Grey, C. P. Real-Time NMR Studies of Electrochemical Double-Layer Capacitors J. Am. Chem. Soc. 2011, 133, 19270-19273
20. Liu, X.; Pan, X.; Shen, W.; Ren, P.; Han, X.; Bao, X. NMR Study of Preferential Endohedral Adsorption of Methanol in Multiwalled Carbon Nanotubes J. Phys. Chem. C 2012, 116, 7803-7809
21. Forse, A. C.; Griffin, J. M.; Wang, H.; Trease, N. M.; Presser, V.; Gogotsi, Y.; Simon, P.; Grey, C. P. Nuclear Magnetic Resonance Study of Ion Adsorption on Microporous Carbide-Derived Carbon Phys. Chem. Chem. Phys. 2013, 15, 7722-7730
22. Borchardt, L.; Oschatz, M.; Paasch, S.; Kaskel, S.; Brunner, E. Interaction of Electrolyte Molecules with Carbon Materials of Well-Defined Porosity: Characterization by Solid-State NMR Spectroscopy Phys. Chem. Chem. Phys. 2013, 15, 15177-15184
23. Deschamps, M.; Gilbert, E.; Azais, P.; Raymundo-Piñero, E.; Ammar, M. R.; Simon, P.; Massiot, D.; Béguin, F. Exploring Electrolyte Organization in Supercapacitor Electrodes with Solid-State NMR Nat. Mater. 2013, 12, 351-358
24. Wang, H.; Forse, A. C.; Griffin, J. M.; Trease, N. M.; Trognko, L.; Taberna, P.-L.; Simon, P.; Grey, C. P. In Situ NMR Spectroscopy of Supercapacitors: Insight into the Charge Storage Mechanism J. Am. Chem. Soc. 2013, 135, 18968-18980
25. Lazzeretti, P. Ring Currents Prog. Nucl. Magn. Reson. Spectrosc. 2000, 36, 1-88
26. Chen, Z.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion Chem. Rev. 2005, 105, 3842-3888
27. Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Hommes, N. J. R. v. E. Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe J. Am. Chem. Soc. 1996, 118, 6317-6318
28. Sebastiani, D. Current Densities and Nucleus-Independent Chemical Shift Maps from Reciprocal-Space Density Functional Perturbation Theory Calculations ChemPhysChem 2006, 7, 164-175
29. Kibalchenko, M.; Payne, M. C.; Yates, J. R. Magnetic Response of Single-walled Carbon Nanotubes Induced by an External Magnetic Field ACS Nano 2011, 5, 537-545
30. Ren, P.; Zheng, A.; Pan, X.; Han, X.; Bao, X. DFT Study on the NMR Chemical Shifts of Molecules Confined in Carbon Nanotubes J. Phys. Chem. C 2013, 117, 23418-23424
31. Bühl, M. The Relation Between Endohedral Chemical Shifts and Local Aromaticities in Fullerenes Chem.-Eur. J. 1998, 4, 734-739
32. Jusélius, J.; Sundholm, D. Ab Initio Determination of the Induced Ring Current in Aromatic Molecules Phys. Chem. Chem. Phys. 1999, 1, 3429-3435
33. Jusélius, J.; Sundholm, D.; Gauss, J. Calculation of Current Densities Using Gauge-including Atomic Orbitals J. Chem. Phys. 2004, 121, 3952-3963
34. Fliegl, H.; Taubert, S.; Lehtonen, O.; Sundholm, D. The Gauge Including Magnetically Induced Current Method Phys. Chem. Chem. Phys. 2011, 13, 20500-20518
35. Johansson, M. P.; Jusélius, J.; Sundholm, D. Sphere Currents of Buckminsterfullerene Angew. Chem., Int. Ed. 2005, 44, 1843-1846
36. Harris, P. J. F. Fullerene-like Models for Microporous Carbon J. Mater. Sci. 2013, 48, 565-577
37. Harris, P. J. F. Structure of Non-graphitising Carbons Int. Mater. Rev. 1997, 42, 206-218
38. Palmer, J. C.; Llobet, A.; Yeon, S.-H.; Fischer, J. E.; Shi, Y.; Gogotsi, Y.; Gubbins, K. E. Modeling the Structural Evolution of Carbide-Derived Carbons Using Quenched Molecular Dynamics Carbon 2010, 48, 1116-1123
39. Moran, D.; Stahl, F.; Bettinger, H. F.; Scaefer, H. F., III; Schleyer, P. v. R. Towards Graphite: Magnetic Properties of Large Polybenzenoid Hydrocarbons J. Am. Chem. Soc. 2003, 125, 6746-6752
40. Facelli, J. C. Intermolecular Shielding from Molecular Magnetic Susceptibility. A New View of Intermolecular Ring Current Effects Magn. Reson. Chem. 2006, 44, 401-408
41. Vähäkangas, J.; Ikäläinen, S.; Lantto, P.; Vaara, J. Nuclear Magnetic Resonance Predictions for Graphenes: Concentric Finite Models and Extrapolation to Large Systems Phys. Chem. Chem. Phys. 2013, 15, 4634-4641
42. Gaussian 03, Revision E.01: Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A; Salvador, P.; Dannenberg, J. J.
43. Zickler, G. A.; Smarsly, B.; Gierlinger, N.; Peterlik, H.; Paris, O. A Reconsideration of the Relationship Between the Crystallite Size La of Carbons Determined by X-ray Diffraction and Raman Spectroscopy Carbon 2006, 44, 3239-3246
44. 2-Bonded Carbon Networks through the Metal-insulator Transition Phys. Rev. B 2011, 84, 1-8
45. 13C Chemical Shift Tensors for Intermolecular Shielding in 4,7-di-t-butylacenaphthene versus 4,7-di-t-butylacenaphthylene J. Phys. Chem. A 2007, 111, 2020-2027
46. 2 Storage in Microporous Carbons from PEEK Precursors J. Phys. Chem. C 2010, 114, 13902-13908
47. Harris, P. J. F.; Liu, Z.; Suenaga, K. Imaging the Atomic Structure of Activated Carbon J. Phys.: Condens. Matter 2008, 20, 362201
48. Merlet, C.; Péan, C.; Rotenberg, B.; Madden, P. A.; Daffos, B.; Taberna, P.-L.; Simon, P.; Salanne, M. Highly Confined Ions Store Charge More Efficiently in Supercapacitors Nat. Commun. 2013, 4, 2701