TY - JOUR
T1 - Utilizing Design of Experiments Approach to Assess Kinetic Parameters for a Mn Homogeneous Hydrogenation Catalyst
AU - van Schendel, Robin K.A.
AU - Yang, Wenjun
AU - Uslamin, Evgeny A.
AU - Pidko, Evgeny A.
PY - 2021
Y1 - 2021
N2 - Homogeneous hydrogenation catalysts based on metal complexes provide a diverse and highly tunable tool for the fine chemical industry. To fully unleash their potential, fast and effective methods for the evaluation of catalytic properties are needed. In turn, this requires changes in the experimental approaches to test and evaluate the performance of the catalytic processes. Design of experiment combined with statistical analysis can enable time- and resource-efficient experimentation. In this work, we employ a set of different statistical models to obtain the detailed kinetic description of a highly active homogeneous Mn (I) ketone hydrogenation catalyst as a representative model system. The reaction kinetics were analyzed using a full second order polynomial regression model, two models with eliminated parameters and finally a model which implements “chemical logic”. The coefficients obtained are compared with the corresponding high-quality kinetic parameters acquired using conventional kinetic experiments. We demonstrate that various kinetic effects can be well captured using different statistical models, providing important insights into the reaction kinetics and mechanism of a complex catalytic reaction.
AB - Homogeneous hydrogenation catalysts based on metal complexes provide a diverse and highly tunable tool for the fine chemical industry. To fully unleash their potential, fast and effective methods for the evaluation of catalytic properties are needed. In turn, this requires changes in the experimental approaches to test and evaluate the performance of the catalytic processes. Design of experiment combined with statistical analysis can enable time- and resource-efficient experimentation. In this work, we employ a set of different statistical models to obtain the detailed kinetic description of a highly active homogeneous Mn (I) ketone hydrogenation catalyst as a representative model system. The reaction kinetics were analyzed using a full second order polynomial regression model, two models with eliminated parameters and finally a model which implements “chemical logic”. The coefficients obtained are compared with the corresponding high-quality kinetic parameters acquired using conventional kinetic experiments. We demonstrate that various kinetic effects can be well captured using different statistical models, providing important insights into the reaction kinetics and mechanism of a complex catalytic reaction.
KW - Catalytic hydrogenation
KW - Design of experiments
KW - High-throughput experimentation
KW - Reaction kinetics
KW - Statistical analysis
UR - http://www.scopus.com/inward/record.url?scp=85114867807&partnerID=8YFLogxK
U2 - 10.1002/cctc.202101140
DO - 10.1002/cctc.202101140
M3 - Article
AN - SCOPUS:85114867807
SN - 1867-3880
VL - 13
SP - 4886
EP - 4896
JO - ChemCatChem
JF - ChemCatChem
IS - 23
ER -