近日，西北工业大学孔龙团队报道了轨道杂化驱动的电子转移触发溶剂化环状碳酸盐的还原敏感性。这一研究成果发表在2026年8月19日出版的《颗粒学报》杂志上。

碳酸酯类溶剂因其优异的溶剂化能力、复配后良好的流动性，以及能够通过牺牲性还原分解形成固体电解质界面（SEI）膜，在锂离子电池中得到广泛应用。然而，作为电解液的核心组分，环状碳酸酯的分解机理及其微观影响因素仍不明确。

针对这一问题，研究组采用多种方法对比研究了数种环状碳酸酯的性质和还原行为。结果表明，环状碳酸酯在与锂离子形成溶剂化结构后，更易于发生还原分解。此外，受分子结构影响，不同溶剂在溶剂化后分解能力的增强程度存在显著差异。通过分析电子结构和前线轨道，研究组揭示了其微观机理：溶剂化态下还原能力的跃升本质上源于溶剂分子与中心锂离子之间的轨道杂化效应。该工作阐明了环状碳酸酯通过电子转移发生分解的途径，为电解液优化和电极界面改性提供了关键的理论指导。

附：英文原文

Title: Orbital-Hybridization-Driven Electron Transfer Triggers the Reductive Susceptibility of Solvated Cyclic Carbonates

Author: anonymous

Issue&Volume: 2026/08/19

Abstract: Carbonate-based solvents are widely used in lithium-ion batteries due to their excellent solvation ability, high fluidity after blending, and the capability to form a solid electrolyte interphase (SEI) film through sacrificial reductive decomposition. However, as the core components of the electrolyte, the decomposition mechanism and microscopic influencing factors of cyclic carbonates remain unclear. To address this issue, this study employs multiple methods to comparatively investigate the properties and reduction behaviour of several cyclic carbonates. The results show that cyclic carbonates are more prone to reductive decomposition after forming solvation structures with lithium ions. Furthermore, influenced by molecular structure, the enhancement magnitude of the decomposition ability after solvation exhibits significant differences among different solvents. By analyzing the electronic structures and frontier orbitals, this paper reveals the microscopic mechanism: the leap in reduction ability in the solvated state essentially originates from the orbital hybridization effect between solvent molecules and the central lithium ion. This work clarifies how cyclic carbonates decompose via electron transfer, offering key theoretical insights to guide electrolyte optimisation and electrode interface modification.

DOI: 10.1016/j.partic.2026.08.018

Source: https://www.sciencedirect.com/science/article/abs/pii/S167420012600310X