【摘 要】
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As a functional unit in uranyl-containing compounds,uranyl is notoriously unreactive and chemically inert toward O2,due to its rigid covalent linear structu
【机 构】
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Department of Chemistry,Tsinghua University,Beijing 100084,China
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As a functional unit in uranyl-containing compounds,uranyl is notoriously unreactive and chemically inert toward O2,due to its rigid covalent linear structure of O=U=O,which is resulted from the overlap between O-2p and the spatially extended hybrid U-5f/6d orbitals.Recently,the activation and reactivity of axial oxygen atoms of the UO2 2+ group has been attracting increasing attention.Uranyl-anchored zeolite and MCM-41 molecular sieves have been proved to be a ture visible-light activated photocatalysts,which could efficiently photo-catalyzed the oxidation of various organic compounds under ambient condition.In this work,the intrinsic factors of UO22+ possessing the photo-oxidizing and photocatalysis ability have been investigated by using the DFT and TDDFT theory with scalar relativistic and spin-orbit coupling correction.Furthermore,a photo-oxidation mechanism of methanol with O2 under the photocatalysis of Uranyl-anchored zeolite and MCM-41 at ambient condition has been proposed.The theoretically predicted energy profiles,intermediates,products and related free radicals are well consistent with experimental results.
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