储能材料中离子迁移率的计算筛选和描述符

IF 7.9 2区 化学 Q1 CHEMISTRY, PHYSICAL
Mohsen Sotoudeh , Axel Groß
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引用次数: 0

摘要

电解质和电极中的离子迁移率是影响电池性能的关键因素。例如,离子迁移率低是减少冬季电池电动汽车续航里程的主要因素之一。另一方面,关于电池阴极材料中的离子迁移率,存在着将大插入能和高电压与低离子迁移率的高迁移障碍联系起来的比例关系。因此,必须在这两种相互冲突的特性之间做出折衷。在这一观点中,我们将讨论计算筛选和描述符的识别如何加速寻找具有更好离子迁移特性的固体电池材料,同时还将讨论如何克服反应能和活化能之间的比例关系。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Computational screening and descriptors for the ion mobility in energy storage materials

Ion mobility in electrolytes and electrodes is a critical factor influencing the performance of batteries. Low ion mobility is, for example, one of the major factors reducing the range of battery-electric vehicles in winter. On the other hand, with respect to the ion mobility in battery cathode materials, there are scaling relations linking large insertion energies and thus high voltages with high migration barriers corresponding to low ion mobility. Consequently, a compromise has to be made between these two conflicting properties. In this opinion, we will address how computational screening and the identification of descriptors can accelerate the search for solid battery materials with improved ion migration properties, but we will also discuss how the scaling relations linking reaction and activation energies might be overcome.

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来源期刊
Current Opinion in Electrochemistry
Current Opinion in Electrochemistry Chemistry-Analytical Chemistry
CiteScore
14.00
自引率
5.90%
发文量
272
审稿时长
73 days
期刊介绍: The development of the Current Opinion journals stemmed from the acknowledgment of the growing challenge for specialists to stay abreast of the expanding volume of information within their field. In Current Opinion in Electrochemistry, they help the reader by providing in a systematic manner: 1.The views of experts on current advances in electrochemistry in a clear and readable form. 2.Evaluations of the most interesting papers, annotated by experts, from the great wealth of original publications. In the realm of electrochemistry, the subject is divided into 12 themed sections, with each section undergoing an annual review cycle: • Bioelectrochemistry • Electrocatalysis • Electrochemical Materials and Engineering • Energy Storage: Batteries and Supercapacitors • Energy Transformation • Environmental Electrochemistry • Fundamental & Theoretical Electrochemistry • Innovative Methods in Electrochemistry • Organic & Molecular Electrochemistry • Physical & Nano-Electrochemistry • Sensors & Bio-sensors •
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