Experimental and theoretical study of the effect of different functionalities of graphene oxide/polymer composites on selective CO2 capture
dc.contributor.author | Stankovic, Branislav | |
dc.contributor.author | Barbarin Abarzuza, Iranzu | |
dc.contributor.author | Sanz Iturralde, Oihane | |
dc.contributor.author | Tomovska, Radmila | |
dc.contributor.author | Ruipérez Cillán, Fernando | |
dc.date.accessioned | 2023-03-22T16:29:54Z | |
dc.date.available | 2023-03-22T16:29:54Z | |
dc.date.issued | 2022-01 | |
dc.identifier.citation | Scientific Reports 12(1) : (2022) // Article ID 15992 | es_ES |
dc.identifier.issn | 2045-2322 | |
dc.identifier.uri | http://hdl.handle.net/10810/60445 | |
dc.description.abstract | There is a constant need for versatile technologies to reduce the continuously increasing concentration of CO2 in the atmosphere, able to provide effective solutions under different conditions (temperature, pressure) and composition of the flue gas. In this work, a combination of graphene oxide (GO) and functionalized waterborne polymer particles was investigated, as versatile and promising candidates for CO2 capture application, with the aim to develop an easily scalable, inexpensive, and environmentally friendly CO2 capture technology. There are huge possibilities of different functional monomers that can be selected to functionalize the polymer particles and to provide CO2-philicity to the composite nanostructures. Density functional theory (DFT) was employed to gain a deeper understanding of the interactions of these complex composite materials with CO2 and N-2 molecules, and to build a basis for efficient screening for functional monomers. Estimation of the binding energy between CO2 and a set of GO/polymer composites, comprising copolymers of methyl methacrylate, n-butyl acrylate, and different functional monomers, shows that it depends strongly on the polymer functionalities. In some cases, there is a lack of cooperative effect of GO. It is explained by a remarkably strong GO-polymer binding, which induced less effective CO2-polymer interactions. When compared with experimental results, in the cases when the nanocomposite structures presented similar textural properties, the same trends for selective CO2 capture over N-2 were attained. Besides novel functional materials for CO2 capture and a deeper understanding of the interactions between CO2 molecules with various materials, this study additionally demonstrates that DFT calculations can be a shorter route toward the efficient selection of the best functionalization of the composite materials for selective CO2 capture. | es_ES |
dc.description.sponsorship | Spanish Government (BES-2017-080221) is gratefully acknowledged for its financial support. The authors would like to acknowledge the contribution of the COST Action CA 15107. The authors thank SGIker (UPV/EHU, ERDF, EU) for technical and human support. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Nature | es_ES |
dc.relation | info:eu-repo/grantAgreement/MINECO/BES-2017-080221 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.title | Experimental and theoretical study of the effect of different functionalities of graphene oxide/polymer composites on selective CO2 capture | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © The Author(s) 2022. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | https://www.nature.com/articles/s41598-022-20189-5 | es_ES |
dc.identifier.doi | 10.1038/s41598-022-20189-5 | |
dc.departamentoes | Química aplicada | es_ES |
dc.departamentoes | Química física | es_ES |
dc.departamentoeu | Kimika aplikatua | es_ES |
dc.departamentoeu | Kimika fisikoa | es_ES |
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Except where otherwise noted, this item's license is described as © The Author(s) 2022. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.