Ethene Dimerization on Zeolite-Hosted Ni Ions: Reversible Mobilization of the Active Site | Zendy

Rasmus Y. Brogaard | Zendy; Mustafa Kømurcu | Zendy; Michael Dyballa | Zendy; Alexandru Boţan | Zendy; Véronique Van Speybroeck | Zendy; Unni Olsbye | Zendy; Kristof De Wispelaere | Zendy

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Ethene Dimerization on Zeolite-Hosted Ni Ions: Reversible Mobilization of the Active Site

Author(s) -

Rasmus Y. Brogaard,

Mustafa Kømurcu,

Michael Dyballa,

Alexandru Boţan,

Véronique Van Speybroeck,

Unni Olsbye,

Kristof De Wispelaere

Publication year - 2019

Publication title -

acs catalysis

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 4.898

H-Index - 198

ISSN - 2155-5435

DOI - 10.1021/acscatal.9b00721

Subject(s) - zeolite , catalysis , chemistry , density functional theory , molecular dynamics , active site , selectivity , molecule , alkyl , photochemistry , computational chemistry , organic chemistry

The active site in ethene oligomerization catalyzed by Ni-zeolites is proposed to be a mobile Ni(II) complex, based on density functional theory-based molecular dynamics (DFT-MD) simulations corroborated by continuous-flow experiments on Ni-SSZ-24 zeolite. The results of the simulations at operating conditions show that ethene molecules reversibly mobilize the active site as they exchange with the zeolite as ligands on Ni during reaction. Microkinetic modeling was conducted on the basis of free-energy profiles derived with DFT-MD for oligomerization on these mobile [(ethene) 2 -Ni-alkyl] + species. The model reproduces the experimentally observed high selectivity to dimerization and indicates that the mechanism is consistent with the observed second-order rate dependence on ethene pressure.

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