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Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- versus Cu-Exchanged Zeolite Catalysts

GND
1187664944
Affiliation
Institute of Physical and Theoretical Chemistry, Technische Universität Braunschweig
Rudolph, Julian;
ORCID
0000-0002-6227-8476
Affiliation
Institute of Physical and Theoretical Chemistry, Technische Universität Braunschweig
Jacob, Christoph R.

We computationally investigate the mechanism of the reduction half-cycle of the selective catalytic reduction of nitrogen oxides with ammonia. We compare both Fe- and Cu-exchanged zeolite catalysts and aim at exploring all accessible reaction pathways. From our calculations, a comprehensive picture emerges that unifies several previous mechanistic proposals. We find that both for Fe and for Cu catalysts different reaction pathways are feasible but some of the possible reaction pathways differ in these two cases. Our computational results provide a basis for the interpretation of in situ spectroscopic investigations that can possibly distinguish the different mechanistic pathways.

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