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作为锂离子电池阴极光开关涂层的富烯衍生物——一项密度泛函理论研究

Fulgide Derivatives as Photo-Switchable Coatings for Cathodes of Lithium Ion Batteries - A DFT Study.

作者信息

Dietrich Fabian, Cisternas Eduardo

机构信息

Departamento de Ciencias Físicas, Universidad de La Frontera, Francisco Salazar, 01145, Temuco, La Araucanía, Chile.

出版信息

Chempluschem. 2024 Dec;89(12):e202400486. doi: 10.1002/cplu.202400486. Epub 2024 Oct 29.

DOI:10.1002/cplu.202400486
PMID:39196606
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11639640/
Abstract

Photo-switchable coatings for lithium ion batteries (LIB) can offer the possibility to control the diffusion processes from the electrode materials to the electrolyte and thus, for example, reducing the energy loss in the fully charged state. Fulgide derivatives, as known photo-switches, are investigated concerning their use as coating for vanadium pentoxide, a potential cathode material for LIB. With the help of Density Functional Theory calculations, two fulgide derivatives are characterized with respect to their photophysics, their aggregation behaviour on the cathode material and the ability to form self-assembled monolayers (SAM). Furthermore, the two states of the photo-switchable coating are tested with respect to lithium diffusion from the cathode material, passing the SAM and entering the electrolyte. We found a difference for the energy barriers depending on the state of the photo-switch, preferring its closed form. This behaviour can be used to prevent the loss of charge in batteries of portable devices.

摘要

用于锂离子电池（LIB）的光开关涂层能够提供控制从电极材料到电解质的扩散过程的可能性，因此，例如，可以减少在完全充电状态下的能量损失。作为已知的光开关，俘精酸酐衍生物作为五氧化二钒（一种潜在的LIB阴极材料）的涂层用途受到研究。借助密度泛函理论计算，对两种俘精酸酐衍生物的光物理性质、它们在阴极材料上的聚集行为以及形成自组装单分子层（SAM）的能力进行了表征。此外，针对从阴极材料扩散出的锂、穿过SAM并进入电解质的情况，对光开关涂层的两种状态进行了测试。我们发现，根据光开关的状态，能量势垒存在差异，更倾向于其闭合形式。这种行为可用于防止便携式设备电池中的电荷损失。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/dbb780db762b/CPLU-89-e202400486-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/f56078c63299/CPLU-89-e202400486-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/7cb08367716c/CPLU-89-e202400486-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/141756604dca/CPLU-89-e202400486-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/1eb378be956a/CPLU-89-e202400486-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/efe1786487bd/CPLU-89-e202400486-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/a630fbbfbe26/CPLU-89-e202400486-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/36815bdfc3bf/CPLU-89-e202400486-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/28fa41169b60/CPLU-89-e202400486-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/dbb780db762b/CPLU-89-e202400486-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/f56078c63299/CPLU-89-e202400486-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/7cb08367716c/CPLU-89-e202400486-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/141756604dca/CPLU-89-e202400486-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/1eb378be956a/CPLU-89-e202400486-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/efe1786487bd/CPLU-89-e202400486-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/a630fbbfbe26/CPLU-89-e202400486-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/36815bdfc3bf/CPLU-89-e202400486-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/28fa41169b60/CPLU-89-e202400486-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a1fc/11639640/dbb780db762b/CPLU-89-e202400486-g008.jpg

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