Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 14, Pages 7508-7514Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp502387x
Keywords
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Funding
- Sims Scholarship
- EPSRC (via the Supergen consortium)
- EU ERC
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [ER46473]
- German Federal Ministry for Research and Education (BMBF) [03EK3013]
- Higher Education Funding Council for England
- Science and Technology Facilities Council
- EPSRC [EP/L019469/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/L019469/1] Funding Source: researchfish
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Nuclear magnetic resonance (NMR) spectroscopy is increasingly being used to study the adsorption of molecules in porous carbons, a process which underpins applications ranging from electrochemical energy storage to water purification. Here we present density functional theory (DFT) calculations of the nucleus-independent chemical shift (NICS) near various sp(2)-hybridized carbon fragments to explore the structural factors that may affect the resonance frequencies observed for adsorbed species. The domain size of the delocalized electron system affects the calculated NICSs, with larger domains giving rise to larger chemical shieldings. In slit pores, overlap of the ring current effects from the pore walls is shown to increase the chemical shielding. Finally, curvature in the carbon sheets is shown to have a significant effect on the NICS. The trends observed are consistent with existing NMR results as well as new spectra presented for an electrolyte adsorbed on carbide-derived carbons prepared at different temperatures.
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