A Thermodynamic Cycle‐Based Electrochemical Windows Database of 308 Electrolyte Solvents for Rechargeable Batteries

材料科学 电解质 碳酸丙烯酯 溶剂化 电化学 碳酸乙烯酯 电池(电) 四氢呋喃 密度泛函理论 溶剂 化学物理 热力学 计算化学 电极 物理化学 有机化学 物理 化学 功率(物理)
作者
Da Wang,Tingting He,Aiping Wang,Kai Guo,Maxim Avdeev,Chuying Ouyang,Liquan Chen,Siqi Shi
出处
期刊:Advanced Functional Materials [Wiley]
卷期号:33 (11) 被引量:44
标识
DOI:10.1002/adfm.202212342
摘要

Abstract Rational design of wide electrochemical window (ECW) electrolytes to pair with high‐voltage cathodes is an emerging trend to push the energy density limits of current rechargeable batteries. Traditional single‐electronic/gas‐phase approximation‐based methods (e.g., highest occupied molecular orbital/lowest unoccupied molecular orbital) are increasingly recognized to have large deviations from experiments when predicting ECWs of electrolytes involving complex solvent interactions. Specifically, by examining available experimental ECWs of 68 electrolyte solvents extracted from ≈140 000 literature sources, which are conventionally divided into five functional‐group categories (covering commonly used carbonate‐based ethylene carbonate (EC)/propylene carbonate (PC) and ether‐based tetrahydrofuran), it is found that mean‐absolute‐errors (MAE) of traditional methods reach up to 3.25 V. Herein, a thermodynamic cycle‐based ECW prediction approach is proposed including two long‐term overlooked reorganization‐energy and solvation‐energy corrections, each of which can be quantified by two geometric descriptors (λ and Δ G sol ), reducing MAE below 0.68 V. Following this, a database containing ECWs for 308 electrolyte solvents, obtained by traversing single functional‐group substitutions, is established. Furthermore, two omitted solvents with ECWs over 6.00 V and excellent structural stabilities (bond‐length change < 0.10 Å during redox process) are retrieved by stepwise screening of structural/electronic parallel properties. This study demonstrates the benefits of improving ECW prediction accuracy and accumulating descriptors to accelerate rapid screening of superior battery electrolytes.
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