Theoretical Study of Hydrogen-Bond Interactions of CO\begin{document}$ _\textbf{2} $\end{document} in Organic Absorbent 1, 3-Diphenylguanidine |
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Authors: | Yiqiu Wang Han Gao Yajing Li Igor Ying Zhang Fei Xia |
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Institution: | a.School of Chemistry and Molecular Engineering, NYU-ECNU Center for Computational Chemistry at NYU Shanghai, East China Normal University, Shanghai 200062, Chinab.Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai, Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Key Laboratory of Computational Physical Sciences, Departments of Chemistry, Fudan University, Shanghai 200433, China |
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Abstract: | Carbon capture and storage technology have been rapidly developed to reduce the carbon dioxide (CO\begin{document}$ _2 $\end{document}) emission into the environment. It has been found that the amine-based organic molecules could absorb CO\begin{document}$ _2 $\end{document} efficiently and form the bicarbonate salts through hydrogen-bond (H-bond) interactions. Recently, the aqueous 1, 3-diphenylguanidine (DPG) solution was developed to trap and convert CO\begin{document}$ _2 $\end{document} to valuable chemicals under ambient conditions. However, how the DPG molecules interact with CO\begin{document}$ _2 $\end{document} in an aqueous solution remains unclear. In this work, we perform molecular dynamics simulations to explore the atomistic details of CO\begin{document}$ _2 $\end{document} in the aqueous DPG. The simulated results reveal that the protonated DPGH\begin{document}$ ^+ $\end{document} and the bicarbonate anions prefer to form complexes through different H-bond patterns. These double H-bonds are quite stable in thermodynamics, as indicated from the accurate density functional theory calculations. This study is helpful to understand the catalytic mechanism of CO\begin{document}$ _2 $\end{document} conversion in the aqueous DPG. |
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Keywords: | \begin{document}$ _2 $\end{document} conversion" target="_blank">CO\begin{document}$ _2 $\end{document} conversion Molecular dynamics simulation Density functional theory calculation Double H-bond 1 3-diphenylguanidine |
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