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REPORT OF THE BASIC RESEARCH NEEDS WORKSHOP Al-rich ES layer Mn-rich core Spinel phase 10 nm Ψ = -0.5 V Ψ = 0 V Ψ = 0.5 V N+ = 66 N– = 115 N+ = 104 N+ = 82 N– = 55 N– = 82 Figure 3.4.4. Simulation of an electrochemical double layer capacitor cell comprising two realistic carbon models at the end with a bulk coarse- grained ionic-liquid electrolyte in the middle from a constant-potential molecular dynamics simulation. From Ref. 61. Reproduced with permission of Nature Publishing Group. 60 40 20 0 0 20 20 Distance (nm) Core-Epitaxial Shell Li1+xAlyMn2-x-yO4 Nanocrystals Figure 3.4.5. (Top left) Energy dispersive X-ray spectroscopy of Mn (red) and Al (green) with (top right) corresponding line scans of core-epitaxial shell LiMn2O4/LiAlxMn2-xO4 nanocrystals. (Bottom left) Scanning tunneling electron microscopy image of a core-epitaxial shell crystal, demonstrating the epitaxial character of core and shell, and (bottom right) schematic representation of the heterostructure. From Ref. 62. A Key Step: In-situ Monitoring Synthesis Processes: Conventional syntheses of materials, especially for inorganic solids, are often done using solid-state reactions, flux growth, or solvothermal methods. The synthesis of novel compounds, however, often becomes limited by trial-and-error synthesis techniques, unable to benefit from the effectiveness gained by using modeling and other experimental methods. This is often due to the lack of direct knowledge and information of the chemical processes that take place during the synthesis. It is well established that synthesis methodologies can have a significant effect on the properties of materials. Understanding the synthesis mechanisms can also help design better strategies, reduce cost of starting 120 PANEL 4 REPORT Mn Al/Mn ×100 Al Count (wt. %) Al-rich shell Mn-rich corePDF Image | Next Generation Electrical Energy Storage
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