ArticleACS catalysis2025
Modeling Time-On-Stream Catalyst Reactivity in the Selective Hydrogenation of Concentrated Acetylene Streams under Industrial Conditions via Experiments and AI.
Article in ACS catalysis, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Rethinking catalysis: interpretable AI and description of real-world conditionsFaraday discussions · 2026Article
- A Heterogenized Molecular Catalyst for the Gas-Phase Cyclotrimerization of Acetylene to Benzene.Journal of the American Chemical Society · 2025Article
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Authors and funding
8 authors.
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Abstract
Describing heterogeneous catalysis is complicated by the intricate interplay of processes that govern catalyst performance. The evolving chemical environment and the kinetics of catalyst's structural changes during reactions often lead to unknown local geometries and chemistry, which can shift reactivity over time. Here, we perform systematic experiments and apply a focused artificial-intelligence (AI) approach to model the measured time-on-stream-dependent reactivity of palladium-based bimetallic catalysts. These materials are synthesized via mechanochemistry and applied in the selective hydrogenation of concentrated acetylene streams(>14.0 vol %)under industrially relevant pressures (10 bar), resulting from a hypothetical electric plasma-assisted methane-to-ethylene process. Unlike the well-established hydrogenation of diluted acetylene (0.1 to 2.0 vol %) streams of naphtha steam cracking, the hydrogenation of concentrated acetylene streams remains largely underexplored due to the harsh reaction conditions and the explosive nature of acetylene. This precludes
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