2022年12月23日 · In order to verify the adsorption effect of AlF 3 surface towards TFSI − anion, we used density functional theory (DFT) calculations to compare the binding energies between …

DFT计算 表明PEO与PMMA和 PVDF-HFP 的共混可以降低HOMO的能级，从而增加电化学氧化窗口。 为了实现安全和高能量密度的 固态电池 （SSBs），固态电解质（SSE）的重量应该最 …

2025年1月17日 · This work uses the first principle method to investigate the structural and optoelectronic properties of a polyethylene oxide (PEO)-based solid polymer electrolyte …

2 天之前 · DFT in attributed this to the lower LiTFSI-PEO binding energy. Reference [ 33 ] confirmed the order of the ionic conductivity of PEO-based electrolytes as follows: LiTFSI > …

为了阐明memo涂层在memo@llzto-peo电解质中的作用，利用密度泛函理论（dft）计算进一步计算了llzto-peo和llzto-memo-peo系统的界面键合能。 图5a 显示了LLZTO-PEO和LLZTO-MEMO …

Multiplication performance and cycle stability of batteries are measured by the LAND test system. The density functional theory (DFT) calculations are conducted by using the Dmol3 module of …

2022年10月15日 · In this work, the synthesis of TiO 2 /SO 4 2− was carried out by means of PEO, characterized by Raman, XRD (X-Ray Diffraction) and XPS (X-Ray Photoelectrons …

2020年3月5日 · 近日，中国科学院物理研究所研究团队使用微分电化学质谱（DEMS）技术研究了基于聚乙二醇（PEO）的全固态锂电池在高电位下的产气行为并结合DFT计算阐明了其反应机 …

To help validate the proposed mechanisms, we used density functional theory (DFT) methods to examine possible reactions of Li atoms with PEO (see Experimental Section for details). In …

Poly(ethyleneoxide) (PEO) is the most investigated polymer host for SPE materials and therefore selected for the present study. Several different structures are considered, crystal structure of …