Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5150523 | Solid State Ionics | 2017 | 6 Pages |
Abstract
Macrocyclic crown ethers (CEs) have tunable cavity sizes and site-selective binding with metal ions, making the CE-ion complex a promising candidate as a two-dimensional (2D) electrolyte. In this work, density functional theory method is used to determine the energetically stable structures of 12-crown-4 ether (CE4) and 15-crown-5 ether (CE5) complexed with four cations: Li+, Na+, Mg2Â +, Ca2Â +. In addition to the CE-ion binding energies, the diffusion barriers for ion transport through the CE cavities are calculated. Among the complexes investigated, CE5 presents the lowest energy barrier for ion diffusion. The barriers for Li+ travelling through a single CE5 and moving between two CE5s are 0.29Â eV and 0.16Â eV, respectively. Field-controlled modulation of the diffusion barrier is also demonstrated. By applying a 0.15Â V/Ã
electric field perpendicular to the plane of the CE, the diffusion barrier of Li+ through one CE5 can be reduced from 0.29 to 0.20Â eV to facilitate the ion transport.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Wei-Hua Wang, Cheng Gong, Weichao Wang, Fantai Kong, Hanchul Kim, Susan K. Fullerton-Shirey, Alan Seabaugh, Kyeongjae Cho,