• Sanz, Oihane
• Sanz Iturralde, Oihane
• Ruipérez, Fernando
• Barbarin, Iranzu
• Tomovska, Radmila
• Stankovic, Branislav

Abstract

<jats:title>Abstract</jats:title><jats:p>There is a constant need for versatile technologies to reduce the continuously increasing concentration of CO<jats:sub>2</jats:sub> 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 CO<jats:sub>2</jats:sub> capture application, with the aim to develop an easily scalable, inexpensive, and environmentally friendly CO<jats:sub>2</jats:sub> capture technology. There are huge possibilities of different functional monomers that can be selected to functionalize the polymer particles and to provide CO<jats:sub>2</jats:sub>-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 CO<jats:sub>2</jats:sub> and N<jats:sub>2</jats:sub> molecules, and to build a basis for efficient screening for functional monomers. Estimation of the binding energy between CO<jats:sub>2</jats:sub> 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 CO<jats:sub>2</jats:sub>-polymer interactions. When compared with experimental results, in the cases when the nanocomposite structures presented similar textural properties, the same trends for selective CO<jats:sub>2</jats:sub> capture over N<jats:sub>2</jats:sub> were attained. Besides novel functional materials for CO<jats:sub>2</jats:sub> capture and a deeper understanding of the interactions between CO<jats:sub>2</jats:sub> 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 CO<jats:sub>2</jats:sub> capture.</jats:p>

Topics

• nanocomposite
• density
• impedance spectroscopy
• theory
• laser emission spectroscopy
• density functional theory
• copolymer
• functionalization