Structure of Carbon-Coated C12A7 Electride via Solid-State NMR and DFT Calculations Научная публикация
| Журнал |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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| Вых. Данные | Год: 2017, Том: 121, Номер: 40, Страницы: 22268-22273 Страниц : 18 DOI: 10.1021/acs.jpcc.7b08132 | ||||
| Ключевые слова | Coated materials; Density functional theory; Electron emission; Functional materials; Light polarization; Nanoreactors; Nuclear magnetic resonance; Nuclear magnetic resonance spectroscopy; Sintering | ||||
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| Организации |
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Информация о финансировании (1)
| 1 | Российский научный фонд | 16-13-10168 |
Реферат:
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.
Библиографическая ссылка:
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 CAPlus 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 CAPlus OpenAlex
Даты:
| Поступила в редакцию: | 15 авг. 2017 г. |
| Принята к публикации: | 19 сент. 2017 г. |
| Опубликована online: | 28 сент. 2017 г. |
| Опубликована в печати: | 12 окт. 2017 г. |
Идентификаторы БД:
| Web of science: | WOS:000413131700054 |
| Scopus: | 2-s2.0-85031329249 |
| РИНЦ: | 35505001 |
| Chemical Abstracts: | 2017:1513084 |
| OpenAlex: | W2754572935 |