TY  - JOUR
AU  - Gertig, Christoph
AU  - Fleitmann, Lorenz
AU  - Hemprich, Carl
AU  - Hense, Janik
AU  - Bardow, André
AU  - Leonhard, Kai
TI  - CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry
JO  - Computers & chemical engineering
VL  - 153
SN  - 0098-1354
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - FZJ-2021-05756
SP  - 107438 -
PY  - 2021
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000684566700008
DO  - DOI:10.1016/j.compchemeng.2021.107438
UR  - https://juser.fz-juelich.de/record/904186
ER  -