Characterization of Isolated Ga3+ Cations in Ga/H-MFI Prepared by Vapor-Phase Exchange of H-MFI Zeolite with GaCl3

Phadke, Neelay M.; Van der Mynsbrugge, Jeroen; Mansoor, Erum; Getsoian, Andrew Bean; Head-Gordon, Martin; Bell, Alexis T.

doi:10.1021/acscatal.8b01254

Title: Characterization of Isolated Ga³⁺ Cations in Ga/H-MFI Prepared by Vapor-Phase Exchange of H-MFI Zeolite with GaCl₃

Journal Article · Mon May 21 00:00:00 EDT 2018 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.8b01254· OSTI ID:1571105

Phadke, Neelay M. ^[1];

^[1]; Mansoor, Erum ^[1]; Getsoian, Andrew Bean ^[2];

^[3];

^[1]

Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
Ford Motor Company, Dearborn, MI (United States). Chemical Engineering Dept.
Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

Ga/H-MFI was prepared by vapor-phase reaction of GaCl₃ with Brønsted acid O-H groups in dehydrated H-MFI zeolite. The resulting [GaCl₂]⁺ cations in the as-exchanged zeolite are treated in H₂ at 823 K to stoichiometrically remove Cl ligands and form [GaH₂]⁺ cations. Subsequent oxidation in O₂ and characterization by IR spectroscopy and NH₃-temperature-programmed desorption (TPD) suggests that, for Ga/Al ratios ≤0.3, Ga³⁺ exists predominantly as [Ga(OH)₂]⁺-H⁺ cation pairs and to a lesser degree as [Ga(OH)]²⁺ cations at low Ga/Al ratios (~0.1); while both species are associated with proximate cation-exchange sites, calculated free energies of formation suggest that [Ga(OH)]²⁺ cations are more stable on cation-exchange sites associated with NNN (next-nearest neighbor) framework Al atoms than on those associated with NNNN (next-next-nearest neighbor) framework Al atoms. Ga K-edge X-ray Absorption Near Edge Spectroscopy (XANES) measurements indicate that, under oxidizing conditions and for all Ga/Al ratios, all Ga species are in the +3 oxidation state and are tetrahedrally coordinated to 4 O atoms. Fourier analysis of Ga K-edge Extended X-ray Absorption Fine Structure (EXAFS) data supports the conclusion that Ga³⁺ is present predominantly as [Ga(OH)₂]⁺ cations (or [Ga(OH)₂]⁺-H⁺ cation pairs). For Ga/Al ratios ≤0.3, wavelet analysis of EXAFS data provide evidence for backscattering from nearest neighboring O atoms and from next-nearest neighboring framework Al atoms. For Ga/Al > 0.3, backscattering from next-nearest neighboring Ga atoms is also evident, characteristic of GaO_x species. Here, upon reduction in H₂, the oxidized Ga³⁺ species produce [Ga(OH)H]⁺-H⁺ cation pairs, [GaH₂]⁺-H⁺ cation pairs, and [GaH]²⁺ cations. Computed phase diagrams indicate that the thermodynamic stability of the reduced Ga³⁺ species depends sensitively on temperature, Al-Al interatomic distance, and H₂ and H₂O partial pressures. For Ga/Al ratios ≤0.2, it is concluded that [GaH₂]⁺-H⁺ cation pairs and [GaH]²⁺ cations are the predominant species present in Ga/H-MFI reduced above 673 K in 10⁵Pa H₂ and in the absence of water vapor.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1571105

Journal Information:: ACS Catalysis, Vol. 8, Issue 7; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
gallium
cation-exchanged zeolites
vapor-phase ion exchange
X-ray absorption spectroscopy
heterogeneous catalysts
catalyst characterization
alkane dehydrogenation

Title: Characterization of Isolated Ga3+ Cations in Ga/H-MFI Prepared by Vapor-Phase Exchange of H-MFI Zeolite with GaCl3

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Title: Characterization of Isolated Ga³⁺ Cations in Ga/H-MFI Prepared by Vapor-Phase Exchange of H-MFI Zeolite with GaCl₃