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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Associations of Lithium Alkyl Dicarbonates through O…Li…O Interactions
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Associations of Lithium Alkyl Dicarbonates through O…Li…O Interactions

机译：通过O…Li…O相互作用缔合碳酸氢锂烷基酯

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摘要

Associations of several lithium alkyl (vinylene, divinylene, ethylene, and propylene) dicarbonates, resulting from the reductive decomposition of organic carbonates and playing a crucial role on the formation of a solid electrolyte interphase (SEI) in rechargeable Li-ion batteries, have been extensively investigated with density functional theory methods. Lithium alkyl dicarbonates can associate through intermolecular O…Li…O interactions. For their dimers, the cagelike isomer is the most stable structure. Closed pseudoplanar structures turn out to be the global minima for trimers as well as for tetramers. O…Li…O interactions have been characterized with atoms-in-molecules (AIM) and natural bond order (NBO) analysis, and it is found that Li…O behave as ionic interactions. It has also been found that the partial charges of Li ions are decreased in the range of 0.004e to 0.035e when O…Li…O interactions occur or when a Li atom is being shared by more adjacent oxygen atoms, whereas the overall NBO bond orders of Li are considerably increased. Moreover, the BSSE-corrected binding energies of the associates linearly correlate with the total variations of bond orders of all the involved Li ions. The effects of associaitons on the IR spectra have also been investigated. Both the energetics and IR spectra of lithium alkyl dicarbonates association indicate that lithium alkyl dicarbonates exist on the anode surface, forming 2-dimensional n-mers and even 3-dimensional ones rather than monomers.
机译：几种烷基碳酸锂（亚乙烯基，二亚乙烯基，亚乙基和亚丙基）的碳酸氢盐缔合是由于有机碳酸盐的还原分解而产生的，并且在可再充电锂离子电池中对形成固体电解质相（SEI）起着至关重要的作用。用密度泛函理论方法进行了广泛的研究。烷基二碳酸锂可以通过分子间的O…Li…O相互作用缔合。对于它们的二聚体，笼状异构体是最稳定的结构。封闭的伪平面结构最终成为三聚体和四聚体的整体最小值。 O…Li…O相互作用已通过分子内原子（AIM）和自然键序（NBO）分析进行了表征，发现Li…O表现为离子相互作用。还发现，当发生O…Li…O相互作用或当更多相邻的氧原子共享一个Li原子时，Li离子的部分电荷在0.004e至0.035e的范围内降低，而整个NBO键李的订单大大增加。此外，缔合体的经BSSE校正的结合能与所有涉及的Li离子的键序总变化线性相关。还研究了缔合剂对红外光谱的影响。烷基碳酸氢锂缔合的能量学和红外光谱均表明，烷基碳酸氢锂存在于阳极表面，形成二维的n-mer甚至3维的n-mers，而不是单体。

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