#6444. Zinc enhances catalytic performance of pyridine-adsorbed HMOR: Dimethyl ether carbonylation

November 2026publication date
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Journal’s subject area:
Organic Chemistry;
Chemical Engineering (all);
Energy Engineering and Power Technology;
Fuel Technology;
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Abstract:
Dimethyl ether (DME) carbonylation to methyl acetate (MA) on H-mordenite (HMOR) zeolite is of critical importance for ethanol synthesis from syngas in industry, but it is generally accepted that carbonaceous deposits at Br?nsted acid sites (BASs) in the twelve-membered ring (12-MR) lead to rapid deactivation of HMOR. Pyridine (Py) significantly prolong the catalytic lifetime of HMOR by selectively enter into the 12-MR to occupy the BASs. Moreover, loading Zn species into HMOR dramatically improve the MA formation. However, the role, active type and location of Zn species in HMOR are unclear. Herein, we comparatively dissected the catalytic mechanisms of DME carbonlyation in HMOR, pyridine-adsorbed HMOR (Py-HMOR), and three types of Zn-modified Py-HMOR systems by density functional theory (DFT) calculations, and confirmed Zn2+ ion doped Py-HMOR (Zn2+-Py-HMOR) system with the Zn2+ located between T3O31/T3O31? and T3O33 sites in the 8-MR shows the optimal catalytic activity for DME carbonylation to MA.
Keywords:
Density functional theory; Dimethyl ether carbonylation; HMOR; T3 Br?nsted acid sites; Zn modification

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