Molecular Recognition between Carbon Dioxide and Biodegradable Hydrogel Models: A Density Functional Theory (DFT) Investigation

In this research, we explore the potential of employing density functional theory (DFT) for the design of biodegradable hydrogels aimed at capturing carbon dioxide (CO2) and mitigating greenhouse gas emissions. We employed biodegradable hydrogel models, including polyethylene glycol, polyvinylpyrrol...

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Published inGels Vol. 10; no. 6; p. 386
Main Authors Carrascal-Hernandez, Domingo Cesar, Mendez-Lopez, Maximiliano, Insuasty, Daniel, García-Freites, Samira, Sanjuan, Marco, Márquez, Edgar
Format Journal Article
LanguageEnglish
Published Switzerland MDPI AG 05.06.2024
MDPI
Subjects
Air pollution
Atmospheric carbon dioxide
Carbon dioxide
Carbon sequestration
Chitosan
Climate change
CO2-capture
Deforestation
Density functional theory
Density functionals
Design optimization
DFT
Electrons
Emissions
Extreme weather
frontier molecular orbitals
Global warming
green-hydrogen
Greenhouse gases
Hydrogels
Polyethylene glycol
Polyvinylpyrrolidone
CO2-capture
carbon dioxide
DFT
frontier molecular orbitals
green-hydrogen
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ISSN2310-2861
2310-2861
DOI10.3390/gels10060386

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Summary:In this research, we explore the potential of employing density functional theory (DFT) for the design of biodegradable hydrogels aimed at capturing carbon dioxide (CO2) and mitigating greenhouse gas emissions. We employed biodegradable hydrogel models, including polyethylene glycol, polyvinylpyrrolidone, chitosan, and poly-2-hydroxymethacrylate. The complexation process between the hydrogel and CO2 was thoroughly investigated at the ωB97X-D/6-311G(2d,p) theoretical level. Our findings reveal a strong affinity between the hydrogel models and CO2, with binding energies ranging from −4.5 to −6.5 kcal/mol, indicative of physisorption processes. The absorption order observed was as follows: chitosan > PVP > HEAC > PEG. Additionally, thermodynamic parameters substantiated this sequence and even suggested that these complexes remain stable up to 160 °C. Consequently, these polymers present a promising avenue for crafting novel materials for CO2 capture applications. Nonetheless, further research is warranted to optimize the design of these materials and assess their performance across various environmental conditions.
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ISSN:2310-2861
2310-2861
DOI:10.3390/gels10060386