Formaldehyde formation in zeolites studied with MD simulations

Accurate molecular dynamics (MD) simulations were performed to study the formation of formaldehyde in H-SSZ-13. Use a recently developed approach, apparent activation free energies were computed, in conjunction with accurate electronic energies using RPA calculations. This allows to judge the impact of formaldehyde in the initiation of the MTO process.

Vicente, H.; Plessow, P. N., Formaldehyde formation and its impact on the MTO initiation investigated with ab initio molecular dynamics simulations. J. Catal. 2026, 457.

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