Stability and reactivity of copper oxo-clusters in ZSM-5 zeolite for selective methane oxidation to methanol

[Display omitted] •Cu speciation in ZSM-5 zeolite depends on the conditions of thermochemical activation.•Trinuclear [Cu3O3]2+ cationic clusters are preferentially formed in HZSM-5 upon calcination.•Trinuclear Cu-oxo clusters favor the direct methane to methanol oxidation.•Methane activation by binu...

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Published in:	Journal of catalysis Vol. 338; pp. 305 - 312
Main Authors:	Li, Guanna, Vassilev, Peter, Sanchez-Sanchez, Maricruz, Lercher, Johannes A., Hensen, Emiel J.M., Pidko, Evgeny A.
Format:	Journal Article
Language:	English
Published:	San Diego Elsevier Inc 01.06.2016 Elsevier BV
Subjects:	active sites Catalysts chemical bonding Copper density functional theory DFT homolytic cleavage Methane Methanol micropores Oxidation Radical mechanism Selective oxidation Spin crossing temperature thermodynamics Trinuclear clusters Zeolites ZSM-5 Methane Selective oxidation DFT Radical mechanism ZSM-5 Trinuclear clusters Copper Spin crossing Zeolites Methanol
ISSN:	0021-9517, 1090-2694
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Abstract	[Display omitted] •Cu speciation in ZSM-5 zeolite depends on the conditions of thermochemical activation.•Trinuclear [Cu3O3]2+ cationic clusters are preferentially formed in HZSM-5 upon calcination.•Trinuclear Cu-oxo clusters favor the direct methane to methanol oxidation.•Methane activation by binuclear [Cu2O]2+ results in strongly bound surface intermediates. A periodic density functional theory study complemented by ab initio thermodynamic analysis was carried out to identify the active sites and mechanism of selective oxidation of methane to methanol in Cu/ZSM-5 catalysts. We systematically analyzed structure and stability of a wide range of potential extra-framework Cu complexes in ZSM-5 to address Cu speciation in realistic zeolite materials. We demonstrate that depending on the conditions of catalyst activation, binuclear [Cu(μ-O)Cu]2+ species and trinuclear oxygenated [Cu3(μ-O)3]2+ clusters can preferentially be stabilized in ZSM-5. The trinuclear Cu sites are the most stable extra-framework Cu species in Cu/ZSM-5 activated by calcination, whereas the formation of the binuclear complexes is favored under O2-poor atmosphere. Although both types of Cu complexes contain extra-framework O−, radical species necessary for the homolytic C–H bond cleavage, the reaction paths for methane conversion that they provide are drastically different. Binuclear Cu sites react with CH4 stoichiometrically to yield methoxy groups strongly bound in the zeolite micropores. In contrast, the trinuclear [Cu3(μ-O)3]2+ cluster favors the direct conversion of CH4 to CH3OH coordinated with the partially reduced Cu complex. These computational findings point to the trinuclear Cu-oxo clusters in ZSM-5 as the potential candidates for promotion of the low temperature direct conversion of CH4 to CH3OH.
AbstractList	A periodic density functional theory study complemented by ab initio thermodynamic analysis was carried out to identify the active sites and mechanism of selective oxidation of methane to methanol in Cu/ZSM-5 catalysts. We systematically analyzed structure and stability of a wide range of potential extra-framework Cu complexes in ZSM-5 to address Cu speciation in realistic zeolite materials. We demonstrate that depending on the conditions of catalyst activation, binuclear [Cu(μ-O)Cu]²⁺ species and trinuclear oxygenated [Cu3(μ-O)3]²⁺ clusters can preferentially be stabilized in ZSM-5. The trinuclear Cu sites are the most stable extra-framework Cu species in Cu/ZSM-5 activated by calcination, whereas the formation of the binuclear complexes is favored under O2-poor atmosphere. Although both types of Cu complexes contain extra-framework O⁻, radical species necessary for the homolytic C–H bond cleavage, the reaction paths for methane conversion that they provide are drastically different. Binuclear Cu sites react with CH4 stoichiometrically to yield methoxy groups strongly bound in the zeolite micropores. In contrast, the trinuclear [Cu3(μ-O)3]²⁺ cluster favors the direct conversion of CH4 to CH3OH coordinated with the partially reduced Cu complex. These computational findings point to the trinuclear Cu-oxo clusters in ZSM-5 as the potential candidates for promotion of the low temperature direct conversion of CH4 to CH3OH. Display Omitted * Cu speciation in ZSM-5 zeolite depends on the conditions of thermochemical activation. * Trinuclear [Cu3O3]2+ cationic clusters are preferentially formed in HZSM-5 upon calcination. * Trinuclear Cu-oxo clusters favor the direct methane to methanol oxidation. * Methane activation by binuclear [Cu2O]2+ results in strongly bound surface intermediates. A periodic density functional theory study complemented by ab initio thermodynamic analysis was carried out to identify the active sites and mechanism of selective oxidation of methane to methanol in Cu/ZSM-5 catalysts. We systematically analyzed structure and stability of a wide range of potential extra-framework Cu complexes in ZSM-5 to address Cu speciation in realistic zeolite materials. We demonstrate that depending on the conditions of catalyst activation, binuclear [Cu( μ -O)Cu]2+ species and trinuclear oxygenated [Cu3(μ -O)3]2+ clusters can preferentially be stabilized in ZSM-5. The trinuclear Cu sites are the most stable extra-framework Cu species in Cu/ZSM-5 activated by calcination, whereas the formation of the binuclear complexes is favored under O2-poor atmosphere. Although both types of Cu complexes contain extra-framework O -,[radical dot] radical species necessary for the homolytic C-H bond cleavage, the reaction paths for methane conversion that they provide are drastically different. Binuclear Cu sites react with CH4 stoichiometrically to yield methoxy groups strongly bound in the zeolite micropores. In contrast, the trinuclear [Cu3( μ -O)3]2+ cluster favors the direct conversion of CH4 to CH3OH coordinated with the partially reduced Cu complex. These computational findings point to the trinuclear Cu-oxo clusters in ZSM-5 as the potential candidates for promotion of the low temperature direct conversion of CH4 to CH3OH. [Display omitted] •Cu speciation in ZSM-5 zeolite depends on the conditions of thermochemical activation.•Trinuclear [Cu3O3]2+ cationic clusters are preferentially formed in HZSM-5 upon calcination.•Trinuclear Cu-oxo clusters favor the direct methane to methanol oxidation.•Methane activation by binuclear [Cu2O]2+ results in strongly bound surface intermediates. A periodic density functional theory study complemented by ab initio thermodynamic analysis was carried out to identify the active sites and mechanism of selective oxidation of methane to methanol in Cu/ZSM-5 catalysts. We systematically analyzed structure and stability of a wide range of potential extra-framework Cu complexes in ZSM-5 to address Cu speciation in realistic zeolite materials. We demonstrate that depending on the conditions of catalyst activation, binuclear [Cu(μ-O)Cu]2+ species and trinuclear oxygenated [Cu3(μ-O)3]2+ clusters can preferentially be stabilized in ZSM-5. The trinuclear Cu sites are the most stable extra-framework Cu species in Cu/ZSM-5 activated by calcination, whereas the formation of the binuclear complexes is favored under O2-poor atmosphere. Although both types of Cu complexes contain extra-framework O−, radical species necessary for the homolytic C–H bond cleavage, the reaction paths for methane conversion that they provide are drastically different. Binuclear Cu sites react with CH4 stoichiometrically to yield methoxy groups strongly bound in the zeolite micropores. In contrast, the trinuclear [Cu3(μ-O)3]2+ cluster favors the direct conversion of CH4 to CH3OH coordinated with the partially reduced Cu complex. These computational findings point to the trinuclear Cu-oxo clusters in ZSM-5 as the potential candidates for promotion of the low temperature direct conversion of CH4 to CH3OH.
Author	Vassilev, Peter Hensen, Emiel J.M. Sanchez-Sanchez, Maricruz Pidko, Evgeny A. Lercher, Johannes A. Li, Guanna
Author_xml	– sequence: 1 givenname: Guanna surname: Li fullname: Li, Guanna organization: Inorganic Materials Chemistry Group, Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands – sequence: 2 givenname: Peter surname: Vassilev fullname: Vassilev, Peter organization: Inorganic Materials Chemistry Group, Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands – sequence: 3 givenname: Maricruz surname: Sanchez-Sanchez fullname: Sanchez-Sanchez, Maricruz organization: Department of Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstrasse 4, Garching 85748, Germany – sequence: 4 givenname: Johannes A. surname: Lercher fullname: Lercher, Johannes A. organization: Department of Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstrasse 4, Garching 85748, Germany – sequence: 5 givenname: Emiel J.M. surname: Hensen fullname: Hensen, Emiel J.M. email: e.j.m.hensen@tue.nl organization: Inorganic Materials Chemistry Group, Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands – sequence: 6 givenname: Evgeny A. orcidid: 0000-0001-9242-9901 surname: Pidko fullname: Pidko, Evgeny A. email: e.a.pidko@tue.nl organization: Inorganic Materials Chemistry Group, Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands
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Keywords	Methane Selective oxidation DFT Radical mechanism ZSM-5 Trinuclear clusters Copper Spin crossing Zeolites Methanol
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Snippet	[Display omitted] •Cu speciation in ZSM-5 zeolite depends on the conditions of thermochemical activation.•Trinuclear [Cu3O3]2+ cationic clusters are... Display Omitted * Cu speciation in ZSM-5 zeolite depends on the conditions of thermochemical activation. * Trinuclear [Cu3O3]2+ cationic clusters are... A periodic density functional theory study complemented by ab initio thermodynamic analysis was carried out to identify the active sites and mechanism of...
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SubjectTerms	active sites Catalysts chemical bonding Copper density functional theory DFT homolytic cleavage Methane Methanol micropores Oxidation Radical mechanism Selective oxidation Spin crossing temperature thermodynamics Trinuclear clusters Zeolites ZSM-5
Title	Stability and reactivity of copper oxo-clusters in ZSM-5 zeolite for selective methane oxidation to methanol
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