Outside Front Cover: Reaction Discovery in Porous Materials Using Periodic Nanoreactor Molecular Dynamics (Angew. Chem. Int. Ed. 6/2026)
Year: 2025
Type: article
Abstract: Periodic ab initio nanoreactor molecular dynamics is used to agnostically investigate the reaction network of selective catalytic reduction converting nitrogen oxide via copper-exchanged chabazite zeolites. Autonomous reaction discovery revealed established as well as previously unreported pathways, including a water-assisted N2 formation and a novel radical-driven route to N2O. Free energy barriers were computed for the explored mechanism including phononic contributions. More in the Research Article (e14074), Jan Meisner and co-workers.
Authors: Daniel Deißenbeck, Patrick Meier, Wassja A. Kopp, An thony D. Debellis, Jan Meisner
Institutions: Heinrich Heine University Düsseldorf, BASF (United States)
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W7117775091
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