A DFT-metadynamics study disclosing key properties of ring-opening polymerization catalysts to produce polyethercarbonate polyols from cyclic ethylene carbonate as part of an emerging CCU technology-Reference-Cited by-同舟云学术

A DFT-metadynamics study disclosing key properties of ring-opening polymerization catalysts to produce polyethercarbonate polyols from cyclic ethylene carbonate as part of an emerging CCU technology

Published:2023 Issue:30 Volume:25 Page:20485-20494
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Heshmat Mojgan¹,Leven Matthias²,Linker Olga²,Sebastian Marina²,Gürtler Christoph²,Machat Martin R.²^ORCID

Affiliation:

1. CAT Catalytic Center, ITMC, RWTH Aachen University, Worringerweg 2, 52074 Aachen, Germany

2. Covestro Deutschland AG, Kaiser-Wilhelm-Allee 60, 51373 Leverkusen, Germany

Abstract

The ring opening polymerization of cyclic carbonates made from epoxide and CO2 to CO2-containing polymers constitutes an emerging technology of particular industrial interest.

Funder

Bundesministerium für Bildung und Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP03146B

Reference51 articles.

1. Carbon Dioxide as a Carbon Resource – Recent Trends and Perspectives

2. J.Wilcox , Carbon Capture , Springer , New York , 2012

3. Trends and Prospects in UiO‐66 Metal‐Organic Framework for CO 2 Capture, Separation, and Conversion

4. An overview of catalytic conversion of CO2 into fuels and chemicals using metal organic frameworks

5. Carbon Dioxide Based Poly(ether carbonate) Polyol in Bi-polyol Mixtures for Rigid Polyurethane Foams

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