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Optimal sample formulations for DNP SENS: The importance of radical-surface interactions

TitleOptimal sample formulations for DNP SENS: The importance of radical-surface interactions
Publication TypeJournal Article
Year of Publication2018
AuthorsPerras, FA, Wang, LL, Manzano, JS, Chaudhary, U, Opembe, NN, Johnson, DD, Slowing, II, Pruski, M
Journal Interface Science
Volume33
Pagination9-18
Date Published01
Type of ArticleReview
ISBN Number1359-0294
Accession NumberWOS:000433649500003
Keywordsc-13-c-13 correlation spectroscopy, Carbonaceous materials, chemistry, dynamic nuclear polarization, dynamic nuclear-polarization, magic-angle, magnetic-resonance, mesoporous materials, metal-organic frameworks, natural-abundance, sn-beta, solid-state nmr, Surface-enhanced NMR, total-energy calculations, wave basis-set, zeolite
Abstract

biradical concentration should be avoided when performing DNP SENS experiments and instead an optimal concentration should be selected as appropriate for the type of material studied as well as its surface area. In general, materials with greater surface areas require higher radical concentrations for best possible DNP performance. This result is explained with the use of a thermodynamic model wherein radical-surface interactions are expected to lead to an increase in the local concentration of the polarizing agent at the surface. We also show, using plane-wave density functional theory calculations, that weak radical-surface interactions are the cause of the poor performance of DNP SENS for carbonaceous materials. (C) 2017 Elsevier Ltd. All rights reserved.

DOI10.1016/j.cocis.2017.11.002
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3D Catalysis

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LDRD