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Rationally designing mixed Cu–(μ-O)–M (M = Cu, Ag, Zn, Au) centers over zeolite materials with high catalytic activity towards methane activation

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Abstract

The direct conversion of methane to methanol on [Cu(μ-O)M]2+ (M = Cu, Ag, Zn, Au) bimetal centers in ZSM-5 zeolite is investigated using periodic density functional theory for the first time. Some conclusions are drawn: (1) methane activation on [Cu(μ-O)M]2+ (M = Cu, Ag, Zn, Au) in the ZSM-5 zeolite proceeds through radical-like transition states, and the ability for CH4 activation decreases in the sequence [Cu(μ-O)Ag]2+ > [Cu(μ-O)Au]2+ > [Cu(μ-O)Cu]2+ > [Cu(μ-O)Zn]2+. (2) There are two factors that can dramatically enhance C–H bond activation: a greater spin density and a less negative charge of the μ-O atom. (3) The angles ∠CuOM play a minor role in the reactivity difference among [CuOM]2+–ZSM-5 (M = Cu, Ag, Zn, Au). Our findings will provide insight into methane activation for designing highly effective catalysts applied in industrial processes.

Graphical abstract: Rationally designing mixed Cu–(μ-O)–M (M = Cu, Ag, Zn, Au) centers over zeolite materials with high catalytic activity towards methane activation

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Publication details

The article was received on 31 Jul 2018, accepted on 26 Sep 2018 and first published on 27 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP04872J
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Rationally designing mixed Cu–(μ-O)–M (M = Cu, Ag, Zn, Au) centers over zeolite materials with high catalytic activity towards methane activation

    G. Wang, L. Huang, W. Chen, J. Zhou and A. Zheng, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP04872J

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