Theoretical studies on catalytic alkoxycarbonylation and carbonylation reactions with CO2 (WP1)
Host institution: Evonik Performance Materials GmbH, Germany
Formal enrollment: Ruhr-Universität Bochum
Application Deadline: 01.06.2020
Remember to read the eligibility criteria here.
Objectives:
- High-level ab initio modeling of olefin alkoxycarbonylations and carbonylations using non-precious metal complexes
- Mechanistic studies to understand the activation and rate-limiting steps of these complexes
- Design of more efficient catalytic systems for carbonylations on the basis of computational insights
- Employ computations to evaluate the catalytic potential of catalysts obtained from partners
Expected Results:
- Mechanistic insights into CO2-based alkoxycarbonylations
- Mechanistic cycles for activation of CO2 towards carbonylations
- Novel catalytic systems for carbonylations designed
Planned secondment(s):
- ESR14 has its daily work at the industrial site EV, and will therefore have two academic secondments.
- LIKAT to Prof. Beller (3 months): Obtain insights into experimental factors of carbonylation reactions (with ESR13 and 15).
- UiO to Dr. Nova and Dr. Balcells (3 months): Understand and model off-cycle species, which may affect catalyst activities (with ESR10).
Enrolment in Doctoral degree(s): ESR14 will have the daily work at Evonik Performance Materials GmbH, Germany, but is formally enrolled at RUB, Germany.
Principal Supervisor: Prof. Robert Franke (Evonik/RUB)
Questions? Write to us at co2perate@uit.no.