Chemical Physics Letters 695 (2018) 222–227 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Formation of reactive oxygen by N O decomposition over binuclear cationic sites of Fe-ferrierite zeolite: Periodic DFT + U study Vasilii I. Avdeev , Alexander F. Bedilo Boreskov Institute of Catalysis SB RAS, Novosibirsk 630090, Russia ar ti c l e i nf o ab stra ct Article history: The electronic nature of sites over Fe-ferrierite zeolite stabilizing active a-oxygen is analyzed by the 2+ Received 18 September 2017 periodic DFT + U approach. It is shown that two antiferromagnetically coupled Fe cations with bridging 2+ 2+ In ﬁnal form 6 February 2018 OH-bonds form a stable bi-nuclear site of the [Fe <2OH>Fe ] doped FER complex. Frontier orbitals of Available online 7 February 2018 this complex populated by two electrons with minority spins are localized in the bandgap. As a result, 2+ 2+ [Fe <2OH>Fe ] unit acquires the properties of a binuclear Lewis acid dipolarophile for 1,3-dipole N O. First reaction step of N O decomposition follows the Huisgen s concept of the 1,3-dipolar cycload- 2 2 dition concept followed by the formation of reactive oxygen species FeAO.
Chemical Physics Letters – Elsevier
Published: Mar 1, 2018
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