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. 2020 May 13;6(20):eaaz9776. doi: 10.1126/sciadv.aaz9776

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Copyright © 2020 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution License 4.0 (CC BY).

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Fig. 1 — (A) The two adjacent β sites of Fe-ferrierite 1 after molecular dynamics (MD) simulations. (B) The monodentate Fe OO_mono…Fe complex 2 formed in the two adjacent β sites. (C) The bidentate Fe OO_bi…Fe complex 3 formed in the two adjacent β sites. (D) The transition state TS created in the two adjacent β sites. (E) The Fe═O O═Fe product 4 created in the two adjacent β sites. The distances are in angstroms. Silicon atoms are in gray, oxygen atoms in red, aluminum atoms in yellow, and iron atoms in blue. Schematic energy profile (in kilocalorie per mole). (F) The formation of the Fe═O O═Fe product.