Matches in SemOpenAlex for { <https://semopenalex.org/work/W4384211095> ?p ?o ?g. }
- W4384211095 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. Considering the reaction of ring-opening polymerization of cyclic ethylene carbonate to produce polyethercarbonate polyols, several types of catalysts were tested experimentally and mechanistic pathways were proposed, but a detailed analysis of structure property relationship including the CO2-liberation pathways is still lacking. This contribution is using computational methods to investigate reported benchmark catalysts with the lead structure AxMyOz (A: alkali metal or alkyl, M: main group element or transition metal) that are particularly approved as effiecient catalysts for industrial purpose. Employing DFT-metadynamics simulations, free energy surfaces (FESs) for the key-steps in the catalytic polymerization of cyclic ethylene carbonate (cEC) are generated. Important structural criteria and characteristics of the catalysts that influence the catalytic performance and (side)reaction pathways are determined. It turns out that less nucleophilicity of the catalyst anion and more labile cations remain major criteria for prohibiting CO2 liberation during polymerization. The key learnings of this contribution currently serve as a basis to develop the next generation of catalysts to bring this emerging carbon capture and use (CCU) technology into industrial application." @default.
- W4384211095 created "2023-07-14" @default.
- W4384211095 creator A5006821007 @default.
- W4384211095 creator A5009858752 @default.
- W4384211095 creator A5011850811 @default.
- W4384211095 creator A5040581059 @default.
- W4384211095 creator A5075076885 @default.
- W4384211095 creator A5077605410 @default.
- W4384211095 date "2023-01-01" @default.
- W4384211095 modified "2023-09-26" @default.
- W4384211095 title "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" @default.
- W4384211095 cites W1969768494 @default.
- W4384211095 cites W1981368803 @default.
- W4384211095 cites W1982863267 @default.
- W4384211095 cites W1985002018 @default.
- W4384211095 cites W1986986500 @default.
- W4384211095 cites W1999458292 @default.
- W4384211095 cites W2001624022 @default.
- W4384211095 cites W2014166972 @default.
- W4384211095 cites W2029667189 @default.
- W4384211095 cites W2031674471 @default.
- W4384211095 cites W2046823297 @default.
- W4384211095 cites W2050298804 @default.
- W4384211095 cites W2054913898 @default.
- W4384211095 cites W2061908853 @default.
- W4384211095 cites W2064698030 @default.
- W4384211095 cites W2073381065 @default.
- W4384211095 cites W2092157292 @default.
- W4384211095 cites W2102361028 @default.
- W4384211095 cites W2149655632 @default.
- W4384211095 cites W2151178966 @default.
- W4384211095 cites W2520702570 @default.
- W4384211095 cites W2551084655 @default.
- W4384211095 cites W2611667451 @default.
- W4384211095 cites W2745968865 @default.
- W4384211095 cites W2792610397 @default.
- W4384211095 cites W2904915452 @default.
- W4384211095 cites W2943531191 @default.
- W4384211095 cites W2947328667 @default.
- W4384211095 cites W2949150086 @default.
- W4384211095 cites W3005464990 @default.
- W4384211095 cites W3010340553 @default.
- W4384211095 cites W3010816669 @default.
- W4384211095 cites W3021166498 @default.
- W4384211095 cites W3021903293 @default.
- W4384211095 cites W3027524401 @default.
- W4384211095 cites W3045519536 @default.
- W4384211095 cites W3093233782 @default.
- W4384211095 cites W3158778018 @default.
- W4384211095 cites W3206817636 @default.
- W4384211095 cites W4200421799 @default.
- W4384211095 cites W4253680727 @default.
- W4384211095 doi "https://doi.org/10.1039/d3cp03146b" @default.
- W4384211095 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37466929" @default.
- W4384211095 hasPublicationYear "2023" @default.
- W4384211095 type Work @default.
- W4384211095 citedByCount "0" @default.
- W4384211095 crossrefType "journal-article" @default.
- W4384211095 hasAuthorship W4384211095A5006821007 @default.
- W4384211095 hasAuthorship W4384211095A5009858752 @default.
- W4384211095 hasAuthorship W4384211095A5011850811 @default.
- W4384211095 hasAuthorship W4384211095A5040581059 @default.
- W4384211095 hasAuthorship W4384211095A5075076885 @default.
- W4384211095 hasAuthorship W4384211095A5077605410 @default.
- W4384211095 hasConcept C127413603 @default.
- W4384211095 hasConcept C147597530 @default.
- W4384211095 hasConcept C147789679 @default.
- W4384211095 hasConcept C161790260 @default.
- W4384211095 hasConcept C17525397 @default.
- W4384211095 hasConcept C178790620 @default.
- W4384211095 hasConcept C185592680 @default.
- W4384211095 hasConcept C188027245 @default.
- W4384211095 hasConcept C192562407 @default.
- W4384211095 hasConcept C203897987 @default.
- W4384211095 hasConcept C2775991599 @default.
- W4384211095 hasConcept C2776920199 @default.
- W4384211095 hasConcept C2778597550 @default.
- W4384211095 hasConcept C42360764 @default.
- W4384211095 hasConcept C44228677 @default.
- W4384211095 hasConcept C521977710 @default.
- W4384211095 hasConcept C59593255 @default.
- W4384211095 hasConcept C62752575 @default.
- W4384211095 hasConcept C68801617 @default.
- W4384211095 hasConceptScore W4384211095C127413603 @default.
- W4384211095 hasConceptScore W4384211095C147597530 @default.
- W4384211095 hasConceptScore W4384211095C147789679 @default.
- W4384211095 hasConceptScore W4384211095C161790260 @default.
- W4384211095 hasConceptScore W4384211095C17525397 @default.
- W4384211095 hasConceptScore W4384211095C178790620 @default.
- W4384211095 hasConceptScore W4384211095C185592680 @default.
- W4384211095 hasConceptScore W4384211095C188027245 @default.
- W4384211095 hasConceptScore W4384211095C192562407 @default.
- W4384211095 hasConceptScore W4384211095C203897987 @default.
- W4384211095 hasConceptScore W4384211095C2775991599 @default.
- W4384211095 hasConceptScore W4384211095C2776920199 @default.
- W4384211095 hasConceptScore W4384211095C2778597550 @default.
- W4384211095 hasConceptScore W4384211095C42360764 @default.
- W4384211095 hasConceptScore W4384211095C44228677 @default.
- W4384211095 hasConceptScore W4384211095C521977710 @default.
- W4384211095 hasConceptScore W4384211095C59593255 @default.