XPS and DFT Studies of γ-Al2O3 Modified by NO Научная публикация
| Журнал |
Applied Surface Science
ISSN: 0169-4332 |
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| Вых. Данные | Год: 2025, Том: 681, Номер статьи : 161477, Страниц : 10 DOI: 10.1016/j.apsusc.2024.161477 | ||
| Ключевые слова | Modified γ-Al2O3; NO treatment; Distant adsorbed states; Non-bonded interaction | ||
| Авторы |
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| Организации |
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Информация о финансировании (1)
| 1 | Министерство науки и высшего образования Российской Федерации (с 15 мая 2018) | FWUR-2024-0032 |
Реферат:
The modification of γ-Al2O3 after NO treatment and during the NO + H2 reaction was studied using X-ray photoelectron spectroscopy (XPS) and density functional theory. The XPS N1s spectra contain features with binding energies BE = 399.0 and 403.0 eV; the first is preserved, and the second disappears when NO is removed from the gas phase. The features were identified from experimental and modeled O-KLL regions of possible modification products − NAln oxynitrides (n = 3; 4) of the γ-Al2O3(110) surface and adsorbed states. Calculations show that NAln adsorbs NO, forming normal states with a distance to the surface d = 1.32–1.70 Å and distant (d-NO) states (d = 1.91–2.06 Å) in which the spin-polarized NO molecule is retained due to magnetic NAln and Coulomb interaction. An increase in the similarity of the O-KLL spectra in the sequence of NO/γ-Al2O3(110), NO/NAln and d-NO/NAln at an adsorption heat of ∼ 0.53, 1.33 and 1.26 eV, respectively, suggests that the modification includes the formation of NO/NAl4 corresponding to BE = 399.0 eV and d-NO/NAl4, which corresponds to BE = 403.0 eV and, being chemically unbound, is able to leave the surface in the absence of NO in the reaction medium.
Библиографическая ссылка:
Nartova A.
, Dmitrachkov A.
, Cholach A.
XPS and DFT Studies of γ-Al2O3 Modified by NO
Applied Surface Science. 2025. V.681. 161477 :1-10. DOI: 10.1016/j.apsusc.2024.161477 WOS Scopus CAPlus OpenAlex
XPS and DFT Studies of γ-Al2O3 Modified by NO
Applied Surface Science. 2025. V.681. 161477 :1-10. DOI: 10.1016/j.apsusc.2024.161477 WOS Scopus CAPlus OpenAlex
Даты:
| Поступила в редакцию: | 4 авг. 2024 г. |
| Принята к публикации: | 7 окт. 2024 г. |
| Опубликована online: | 10 окт. 2024 г. |
| Опубликована в печати: | 1 февр. 2025 г. |
Идентификаторы БД:
| Web of science: | WOS:001340453100001 |
| Scopus: | 2-s2.0-85206438297 |
| Chemical Abstracts: | 2024:2255342 |
| OpenAlex: | W4403290629 |