Ontology highlight
ABSTRACT:
SUBMITTER: Rudolph J
PROVIDER: S-EPMC6545547 | biostudies-literature | 2019 May
REPOSITORIES: biostudies-literature
ACS omega 20190501 5
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 ...[more]