Project 14

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:

1. High-level ab initio modeling of olefin alkoxycarbonylations and carbonylations using non-precious metal complexes
2. Mechanistic studies to understand the activation and rate-limiting steps of these complexes
3. Design of more efficient catalytic systems for carbonylations on the basis of computational insights
4. Employ computations to evaluate the catalytic potential of catalysts obtained from partners

Expected Results:

1. Mechanistic insights into CO₂-based alkoxycarbonylations
2. Mechanistic cycles for activation of CO₂ towards carbonylations
3. 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).

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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.