Theory-Aided Discovery of Metallic Catalysts for Selective Propane Dehydrogenation to Propylene
نویسندگان
چکیده
The design of selective and stable catalysts is a major challenge in heterogeneous catalysis, also true for propane dehydrogenation (PDH), an on-purpose route to produce propylene. Identifying nonprecious replace Pt used today another formidable task. Herein, we combine kinetic simulations, high-throughput computations, machine-learning concepts, experiments illustrate the key parameters controlling performance metallic PDH. Our decision map successfully identifies NiMo as very promising metal catalyst, which experimentally proven outperform framework not only validates known but provides ways PDH catalyst engineering from theoretical screening. We believe that other 11 identified candidates will initiate further state-of-the-art experimental investigations add important insights into industrial development alkane dehydrogenation.
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ژورنال
عنوان ژورنال: ACS Catalysis
سال: 2021
ISSN: ['2155-5435']
DOI: https://doi.org/10.1021/acscatal.0c05711