Structure of Carbon-Coated C12A7 Electride via Solid-State NMR and DFT Calculations Full article
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The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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| Output data | Year: 2017, Volume: 121, Number: 40, Pages: 22268-22273 Pages count : 18 DOI: 10.1021/acs.jpcc.7b08132 | ||||
| Tags | Coated materials; Density functional theory; Electron emission; Functional materials; Light polarization; Nanoreactors; Nuclear magnetic resonance; Nuclear magnetic resonance spectroscopy; Sintering | ||||
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| Affiliations |
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Funding (1)
| 1 | Russian Science Foundation | 16-13-10168 |
Abstract:
C12A7 calcium aluminate electride (C12A7:e-) is a novel inorganic functional material with mayenite crystal structure. Due to its physical and chemical properties, C12A7:e- can find application as a catalyst carrier in various reactions, including ammonia synthesis. However, the low specific area of this material imposes limitations on its use in catalysis. This limitation can be circumvented by synthesis within carbon nanoreactors as the carbon coated particles resist sintering. Here, we investigate by solid state 27Al Nuclear Magnetic Resonance (NMR) spectroscopy the structure of C12A7 electride prepared by the carbon nanoreactor process. An accurate determination of NMR parameters via simultaneous application of both DFT calculations and solid state NMR proved the structure of carbon-coated C12A7 electride to be identical to the one of materials synthesized by more conventional routes. It was shown that the conducting electrons of C12A7:e- do not alter the cage structure thus leading to similar NMR parameters of electride and insulating (cement) samples. Finally, the carbon nanoreactor process led to a significant synthesis temperature decrease of C12A7 structure formation.
Cite:
Yakovlev I.V.
, Volodin A.M.
, Papulovskiy E.S.
, Andreev A.S.
, Lapina O.B.
Structure of Carbon-Coated C12A7 Electride via Solid-State NMR and DFT Calculations
The Journal of Physical Chemistry C. 2017. V.121. N40. P.22268-22273. DOI: 10.1021/acs.jpcc.7b08132 WOS Scopus РИНЦ AN OpenAlex
Structure of Carbon-Coated C12A7 Electride via Solid-State NMR and DFT Calculations
The Journal of Physical Chemistry C. 2017. V.121. N40. P.22268-22273. DOI: 10.1021/acs.jpcc.7b08132 WOS Scopus РИНЦ AN OpenAlex
Dates:
| Submitted: | Aug 15, 2017 |
| Accepted: | Sep 19, 2017 |
| Published online: | Sep 28, 2017 |
| Published print: | Oct 12, 2017 |
Identifiers:
| Web of science: | WOS:000413131700054 |
| Scopus: | 2-s2.0-85031329249 |
| Elibrary: | 35505001 |
| Chemical Abstracts: | 2017:1513084 |
| OpenAlex: | W2754572935 |