Abstract: 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.

Cite: 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 AN OpenAlex

Dates:

Submitted:	Aug 4, 2024
Accepted:	Oct 7, 2024
Published online:	Oct 10, 2024
Published print:	Feb 1, 2025

Identifiers:

Web of science:	WOS:001340453100001
Scopus:	2-s2.0-85206438297
Chemical Abstracts:	2024:2255342
OpenAlex:	W4403290629

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