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Mechanistic insights into the methanol-to-olefins (MTO) process: A microkinetic approach
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DOI：10.1016/j.jcou.2026.103443.png)
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Abstract
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• Integrated MD simulations and LHHW modeling for the MTO process over SAPO-34. • Identified key intermediates: methoxy, methylene, formaldehyde, and coke precursors. • Unraveled the MEP by analyzing reaction energies across all reaction steps.
Keywords:
Methanol-to-olefins
Microkinetic modeling
SAPO-34 catalyst
Hydrocarbon pool mechanism
Molecular dynamics simulations
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