Formation of Reactive Oxygen by N2O Decomposition over Binuclear Cationic Sites of Fe-Ferrierite Zeolite: Periodic DFT + U Study Full article
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Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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| Output data | Year: 2018, Volume: 695, Pages: 222-227 Pages count : 6 DOI: 10.1016/j.cplett.2018.02.011 | ||
| Tags | OVER-EXCHANGED FE/ZSM5; NITROUS-OXIDE DECOMPOSITION; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; ZSM-5 ZEOLITE; VOX/TIO2 CATALYSTS; XAFS SPECTROSCOPY; DIRECT OXIDATION; ACTIVE OXYGEN; IRON SITES | ||
| Authors |
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| Affiliations |
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Funding (1)
| 1 | Federal Agency for Scientific Organizations | 0303-2016-0001 |
Abstract:
The electronic nature of sites over Fe-ferrierite zeolite stabilizing active α-oxygen is analyzed by the periodic DFT + U approach. It is shown that two antiferromagnetically coupled Fe2+ cations with bridging OH-bonds form a stable bi-nuclear site of the [Fe2+<2OH>Fe2+] doped FER complex. Frontier orbitals of this complex populated by two electrons with minority spins are localized in the bandgap. As a result, [Fe2+<2OH>Fe2+] unit acquires the properties of a binuclear Lewis acid dipolarophile for 1,3-dipole N2O. First reaction step of N2O decomposition follows the Huisgen′s concept of the 1,3-dipolar cycloaddition concept followed by the formation of reactive oxygen species FeO.
Cite:
Avdeev V.I.
, Bedilo A.F.
Formation of Reactive Oxygen by N2O Decomposition over Binuclear Cationic Sites of Fe-Ferrierite Zeolite: Periodic DFT + U Study
Chemical Physics Letters. 2018. V.695. P.222-227. DOI: 10.1016/j.cplett.2018.02.011 WOS Scopus РИНЦ ANCAN OpenAlex
Formation of Reactive Oxygen by N2O Decomposition over Binuclear Cationic Sites of Fe-Ferrierite Zeolite: Periodic DFT + U Study
Chemical Physics Letters. 2018. V.695. P.222-227. DOI: 10.1016/j.cplett.2018.02.011 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Sep 18, 2017 |
| Accepted: | Feb 6, 2018 |
| Published online: | Feb 7, 2018 |
| Published print: | Mar 1, 2018 |
Identifiers:
| Web of science: | WOS:000427386500035 |
| Scopus: | 2-s2.0-85042073635 |
| Elibrary: | 35502436 |
| Chemical Abstracts: | 2018:304648 |
| Chemical Abstracts (print): | 169:11666 |
| OpenAlex: | W2789635997 |