Хлоридіндегі гидроний иондарының динамикасына атомдық түсініктер және отын ұяшықтарын қолдану үшін декан қышқылы негізіндегі терең эвтектикалық еріткіш

Abstract

Proton-exchange membrane fuel cells require high-strength, inexpensive, and environmentally friendly proton-permeable media. However, traditional proton-conducting electrolytes face problems such as limited thermal stability and reduced proton mobility in anhydrous or low-humidity environment. In this study, we consider deep eutectic solvents based on choline chloride and decanoic acid as a potential alternative medium for the transport of hydroxonium ions. Calculations of the density functional theory with dispersion correction were used to optimize the structures of deep eutectic solvents without and in the presence of hydroxonium ion, providing accurate information about their structural and electronic properties. The optimized geometry shows a network of hydrogen bonds between choline chloride and decanoic acid, which are further regulated by the fusion of the hydroxonium ion. Molecular electrostatic potential mapping identifies regions that effectively bind protons, while boundary molecular orbital investigation reveals changes in electron distribution and stability caused by the interaction of hydroxonium ions. The results show that the matrix of choline chloride and decanoic acid can stabilize hydroxonium ions due to strong hydrogen bonding and improve proton transport. This work provides knowledge about the interactions of solvent and hydroxonium at the atomic level, lays the foundation for the rational design of electrolytes based on special deep eutectic solvents for the use of fuel cells, and directs future research towards experimental verification and integration into proton-exchange membrane systems of fuel cells.