Recycling CO 2 ? Computational Considerations of the Activation of CO 2 with Homogeneous Transition Metal Catalysts

Handle URI:
http://hdl.handle.net/10754/599474
Title:
Recycling CO 2 ? Computational Considerations of the Activation of CO 2 with Homogeneous Transition Metal Catalysts
Authors:
Drees, Markus; Cokoja, Mirza; Kühn, Fritz E.
Abstract:
Faced with depleting fossil carbon sources, the search for alternative energy carriers and energy storage possibilities has become an important issue. Nature utilizes carbon dioxide as starting material for storing sun energy in plant hydrocarbons. A similar approach, storing energy from renewable sources in chemical bonds with CO 2 as starting material, may lead to partial recycling of CO 2 created by human industrial activities. Unfortunately, currently available routes for the transformation of CO 2 involve high temperatures and are often not selective. With the development of more sophisticated methods and better software, theoretical studies have become both increasingly widespread and useful. This concept article summarizes theoretical investigations of the current state of the feasibility of CO 2 activation with molecular transition metal catalysts, highlighting the most promising reactions of CO 2 with olefins to industrially relevant acrylic acid/acrylates, and the insertion of CO 2 into metal-element bonds, particularly for the synthesis of cyclic carbonates and polymers. Rapidly improving computational power and methods help to increase the importance and accuracy of calculations continuously and make computational chemistry a useful tool helping to solve some of the most important questions for the future. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Citation:
Drees M, Cokoja M, Kühn FE (2012) Recycling CO 2 ? Computational Considerations of the Activation of CO 2 with Homogeneous Transition Metal Catalysts . ChemCatChem 4: 1703–1712. Available: http://dx.doi.org/10.1002/cctc.201200145.
Publisher:
Wiley-Blackwell
Journal:
ChemCatChem
KAUST Grant Number:
KSA-C0069/UK-C0020
Issue Date:
10-Aug-2012
DOI:
10.1002/cctc.201200145
Type:
Article
ISSN:
1867-3880
Sponsors:
This publication was based on work supported by Award No. KSA-C0069/UK-C0020, made by King Abdullah University of Science and Technology (KAUST).
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorDrees, Markusen
dc.contributor.authorCokoja, Mirzaen
dc.contributor.authorKühn, Fritz E.en
dc.date.accessioned2016-02-28T05:51:48Zen
dc.date.available2016-02-28T05:51:48Zen
dc.date.issued2012-08-10en
dc.identifier.citationDrees M, Cokoja M, Kühn FE (2012) Recycling CO 2 ? Computational Considerations of the Activation of CO 2 with Homogeneous Transition Metal Catalysts . ChemCatChem 4: 1703–1712. Available: http://dx.doi.org/10.1002/cctc.201200145.en
dc.identifier.issn1867-3880en
dc.identifier.doi10.1002/cctc.201200145en
dc.identifier.urihttp://hdl.handle.net/10754/599474en
dc.description.abstractFaced with depleting fossil carbon sources, the search for alternative energy carriers and energy storage possibilities has become an important issue. Nature utilizes carbon dioxide as starting material for storing sun energy in plant hydrocarbons. A similar approach, storing energy from renewable sources in chemical bonds with CO 2 as starting material, may lead to partial recycling of CO 2 created by human industrial activities. Unfortunately, currently available routes for the transformation of CO 2 involve high temperatures and are often not selective. With the development of more sophisticated methods and better software, theoretical studies have become both increasingly widespread and useful. This concept article summarizes theoretical investigations of the current state of the feasibility of CO 2 activation with molecular transition metal catalysts, highlighting the most promising reactions of CO 2 with olefins to industrially relevant acrylic acid/acrylates, and the insertion of CO 2 into metal-element bonds, particularly for the synthesis of cyclic carbonates and polymers. Rapidly improving computational power and methods help to increase the importance and accuracy of calculations continuously and make computational chemistry a useful tool helping to solve some of the most important questions for the future. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.en
dc.description.sponsorshipThis publication was based on work supported by Award No. KSA-C0069/UK-C0020, made by King Abdullah University of Science and Technology (KAUST).en
dc.publisherWiley-Blackwellen
dc.subjectCarbon dioxide fixationen
dc.subjectDensity functional theoryen
dc.subjectHomogeneous catalysisen
dc.subjectOrganometallic compoundsen
dc.titleRecycling CO 2 ? Computational Considerations of the Activation of CO 2 with Homogeneous Transition Metal Catalystsen
dc.typeArticleen
dc.identifier.journalChemCatChemen
dc.contributor.institutionTechnische Universitat Munchen, Munich, Germanyen
kaust.grant.numberKSA-C0069/UK-C0020en
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