Integrated In Silico Design of Catalysts and Processes based on Quantum Chemistry
- Conference Paper
Most chemical processes rely on suitable catalysts. Thus, selecting the right catalyst for a process is an important task in chemical process design. However, searching new catalysts can be very tedious. Therefore, computer-aided molecular design (CAMD) methods are very desirable to identify promising candidate catalysts in silico and thereby minimize experimental effort. However, methods for computational catalyst design are still in their infancy and often focus on the catalyst turnover number and frequency only while the best catalyst is the one that maximizes the overall process performance. In this work, we therefore propose a method for computer-aided molecular and process design (CAMPD) of catalysts and the corresponding process. A key element is the efficient but accurate prediction of reaction kinetics with advanced quantum chemical methods. We demonstrate the design method for catalytic carbamate cleavage and show that only the integrated catalyst and process design identifies the catalysts that maximize process performance. Show more
Book title30th European Symposium on Computer Aided Process Engineering
Journal / seriesComputer Aided Chemical Engineering
Pages / Article No.
SubjectCatalysis; Reactions; Computer-aided molecular design; Process design
Organisational unit09696 - Bardow, André / Bardow, André
Related publications and datasets
Is previous version of: https://doi.org/10.3929/ethz-b-000497387
NotesDue to the Coronavirus (COVID-19) the conference was conducted virtually.
MoreShow all metadata