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JACS | 通过多相原位扩展X射线吸收谱阐明水系Zn/MnO2电池中的固/液Mn配位环境

近日,布鲁克大学-Kenneth J. Takeuchi教授团队等人在JACS上发表重要文章,论文题为“Simultaneous Elucidation of Solid and Solution Manganese Environments via Multiphase Operando Extended X-ray Absorption Fine Structure Spectroscopy in Aqueous Zn/MnO2 Batteries”。采用弱酸性电解液的含水锌锰电池(AZMOB)有望成为潜在的绿色电网级清洁发电储能解决方案。机理理解对于提高应用所需的容量保持率至关重要,但由于正极固相的演变以及溶解-沉积氧化还原过程导致电解质中溶解锰的存在,机理理解非常复杂。这项工作引入了原位多相扩展X射线吸收精细结构(EXAFS)分析,能够同时表征Mn氧化还原反应中涉及的水相和固相。该方法在多种电解质(Zn(CF3O3)2或Zn(CH3COO)2)中成功实施,揭示了相似的锰配位环境,但在固相和溶液相中锰样品的分布存在定量差异。互补拉曼光谱用于鉴定在正极充电下形成的结晶度较低的含锰产物。这通过透射电子显微镜(TEM)进一步增强,揭示沉积固体的形态和表面状况。这些结果证明了一种有效的方法,可对结晶不良的多相固体进行整体表征,同时了解溶液中溶解的过渡金属物种。这项工作为深入了解复杂的电化学机制提供了一种有用的方法,其中固态和溶解的活性物质都是氧化还原活性的重要贡献者。

第一作者:Daren Wu, Lisa M. Housel
通讯作者:Kenneth J. Takeuchi
通讯单位:布鲁克大学
论文DOI:10.1021/jacs.2c09477

Figure 1.  Synchrotron XRD patterns of (a) discharged and (b) charged cathodes cycled in ZnSO, Zn(CFSO)2 or Zn(CH,COO)2 electrolytes along with pristine electrode and carbon nanotubes.

Figure 2.  TEM characterization of the a-MnO2 cathodes discharged in (a, d) ZnSO4 electrolyte, (b, e) Zn(CF,SO3)2 electrolyte, and (c, f) Zn(CH,COO)2 electrolyte showing images of the a-MnO2 rods and the platelet-shaped materials deposited (a-c) and diffraction patterns of the platelet-shaped materials (d-f).

Figure 3. TEM images of the charged a-MnO2 cathodes in (a) ZnSO4, (b) Zn(CF3SO3)2 and (c) Zn(CH,COO)2 electrolytes after one charge cycle demonstrating the formation of surface deposits during charging. Higher-resolution images with inset power spectra and overlaid with filtered images (outlined in red) using the red, circled areas of the power spectra (d-f) for the ZnSO,, Zn(CF,SO)2, and Zn(CH,COO) cycled sample, respectively. In these filtered areas of the images, brighter sections correspond to areas that generate the highlighted signal in the power spectra.

Figure 4.  Raman spectra of (a) discharged and (b) charged electrodes. Tick marks along the bottom indicate positions of peaks originating from the cryptomelane tunnel phase (orange) and layer phase (purple). (c) NMF components unmixed from confocal Raman datasets. The extracted pseudospectral signal components were identified, where Component 1 = layered phase, Component 2 = cryptomelane, and Component 3 = residual background. (d) Spatial distribution maps of the identified components on the surface of the ex situ electrodes. Component weights were normalized for visualization by their contribution to the total measured signal at a given location.

Figure 5.   Voltage profile of the operando cells during discharge plotted with LCF-caleulated average Mn oxidation state for (a) ZnSO4, (b) Zn(CFSSO) (c) Zn(CH,COO) Operando XANES evolution of the (d) ZnSO, (e) Zn(CF,SO3) and (f) Zn(CH,COO)2 cells.

Figure 6.  Voltage profile of the operando cells during charge plotted with LCF-calculated average Mn oxidation state for (a) ZnSO4 (b) Zn(CFSO)2 and (c) Zn(CH,CO0)2. Operando XANES evolution of the (d) ZnSO, (c) Zn(CF,SO), and (f) Zn(CH,COO)2 cells.

Figure 7.  Operando EXAFS evolution in r-space during discharge for the (a) ZnSO, (b) Zn(CF,SO) and (c) Zn(CH,COO)2 cells.Corresponding EXAFS evolution during charge for the (d) ZnSO, (e) Zn(CFSO)2 and (f) Zn(CH,CO0)2 cells.

Figure 8.  XANES-LCF results showing the aqueous/solid Mn weight fraction of the operando cells during the first-cycle (a) ZnSO4, (b) Zn(CF,SO3)2 and (c) Zn(CH,CO0); cells.

Figure 9. EXAFS fitting results of (a) fully discharged operando cell scans and (b) fully charged operando cell scans, (c-e) Theoretical structuresused to perform FEFF calculations during EXAFS fitting.

Figure 10. (a-c) Five-cycle CV results and (d-f) 10-cycle capacity retention. (g, h) Voltage profile evolution over the 10 cycles for ZnSO4 Zn(CFSO) and Zn(CH,COO)2 cells.


【总结】

采用锰k边XAS技术对ZnSO4、Zn(CF3O3)2或Zn(CH3COO)2水溶液电解液中的α-MnO2溶解-沉积氧化还原过程进行了实验研究。正极材料的非原位XRD、TEM和拉曼光谱增强了XAS研究。拉曼光谱鉴定了在正极充电下形成的较少结晶的含锰产物。透射电子显微镜(TEM)提供了对沉积固体的形态和表面状况的观察。EXAFS数据分析采用多相方法进行,包括固态和溶解过渡金属成分。结果表明,对于三种弱酸性电解质,锰的溶解-沉积过程导致了相似的配位环境,但锰在固体和溶液中的分布不同。采用XAS技术表征方法提供了对固相或电解质独立研究的补充和超越,因为固态和溶解态锰都可以在相同条件下进行表征。该方法为复杂环境中的不良或非结晶多相材料(包括MnxOy,的其他多晶型)的整体表征提供了一种有用的方法,在复杂环境中,这些见解对于进一步了解旨在实现大规模能量储存的含水电解质系统至关重要。


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球差电镜 | 有限元模拟 | 理论计算

原位XRD、原位Raman、原位FTIR、原位TEM

加急测试

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