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DFT Analysis of Methane C−H Activation and Over-Oxidation by [Cu2O]2+ and [Cu2O2]2+ Sites in Zeolite Mordenite: Intra- versus Inter-site Over-Oxidation
ChemPhysChem ( IF 2.3 ) Pub Date : 2021-09-14 , DOI: 10.1002/cphc.202100580
Dipak Panthi 1 , Olajumoke Adeyiga 1 , Samuel O Odoh 1
Affiliation  

Methanol selectivity: Dicopper [Cu2O2]2+ sites are often invoked for methane over-oxidation to CO or CO2, in copper-exchanged zeolites. The exact mechanism by which they do this is however unclear. Using DFT, it is shown that [Cu2O]2+ can activate methane in the 8MR of mordenite at 200 °C while [Cu2O2]2+ motifs cannot. Both sites are however able to over-oxidize methanol or methyl intermediates formed at other sites, supporting an inter-site over-oxidation mechanism for these species.
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中文翻译:

沸石丝光沸石中 [Cu2O]2+ 和 [Cu2O2]2+ 位点对甲烷 CH 活化和过度氧化的 DFT 分析:位点内与位点间过氧化

甲醇选择性:在铜交换沸石中,二铜[Cu 2 O 2 ] 2+位点通常用于甲烷过度氧化为 CO 或 CO 2。然而,他们这样做的确切机制尚不清楚。使用 DFT,表明 [Cu 2 O] 2+可以在 200 °C 时激活丝光沸石 8MR 中的甲烷,而 [Cu 2 O 2 ] 2+基序不能。然而,这两个位点都能够过度氧化在其他位点形成的甲醇或甲基中间体,支持这些物种的位点间过度氧化机制。
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更新日期:2021-09-14
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