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| Home > Publications database > CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry |
| Home > Publications database > CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry |
| Journal Article | FZJ-2021-05756 |
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2021
Elsevier Science
Amsterdam [u.a.]
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Please use a persistent id in citations: http://hdl.handle.net/2128/30431 doi:10.1016/j.compchemeng.2021.107438
Abstract: Catalysts are of paramount importance as most chemical processes would be uneconomical without suitable catalysts. Consequently, the identification of appropriate catalysts is a key step in chemical process design. However, the number of potential catalysts is usually vast. To suggest promising candidates for experimental testing, in silico catalyst design methods are highly desirable. Still, such computational methods are in their infancy. Moreover, simple performance indicators are commonly employed as design objective instead of evaluating the actual process performance enabled by considered catalysts. Here, we present the CAT-COSMO-CAMPD method for integrated in silico design of homogeneous molecular catalysts and processes. CAT-COSMO-CAMPD integrates design of molecular catalysts with process optimization, enabling a process-based evaluation of every designed candidate catalyst. Reaction kinetics of catalytic reactions are predicted by advanced quantum chemical methods. We demonstrate for a catalytic carbamate-cleavage process that CAT-COSMO-CAMPD successfully identifies catalyst molecules maximizing the predicted process performance.
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