Research Highlights

  • Predicting Charge Transfer Stability Between Sulfide Solid Electrolytes and Li Metal Anodes

    The likelihood for charge injection from a Li metal anode to 10 sulfide-based SEs was determined by computing the positions of the SE’s band edges with respect to the electrochemical potential of the electrode. Trends in charge transfer stability were compared to those for chemical stability with a Li anode and were found to be similar. The combined characterization of chemical and charge transfer phenomena allows for a comprehensive assessment of interfacial stability. Read More

  • Data-driven electrode parameter identification for vanadium redox flow batteries through experimental and numerical methods

    This study provides extensive validation for 3D-to-2D model reduction for redox flow batteries (RFBs). This computationally light, 2D model is used to generate a data set of >6,000 unique RFB simulations for statistical quantification. Read More

  • Quantifying Ethereal Solvation Effects on Ca2+ Coordination in Well-Dissociated Electrolytes

    Through the combination of X-ray absorption fine structure (XAFS) and time-dependent density functional theory (TDDFT), descriptive measures of the local geometry, coordination, and electronic structure of Ca–ethereal complexes provide distinct structural trends depending on the extent of the Ca2+–solvent interaction. Read More

  • Ion-conducting Thermo-responsive Films Based on Polymer Grafted Cellulose Nanocrystals

    Mechanically robust, thermoresponsive, ion-conducting nanocomposite films have been prepared from ionic liquid imbibed poly(2-phenylethyl methacrylate)-grafted cellulose nanocrystals. On account of the lower critical solution temperature (LCST) of the grafted polymer in the ionic liquid, these materials exhibit a conductivity decrease around 60 °C Read More

  • Competition of Stacking and Piling Improves Molecular Solubility in Electrolyte

    Organic redox-active molecules (redoxmers) are charge carriers in redox flow cells. Since the energy density of a battery fluid is proportional to concentration of active molecules, high molecular solubility is desirable. However, as the redoxmer solutions become crowded, solute-solute interactions become stronger, opposing high solubility. Here we demonstrate how a small redoxmer molecule, 2,1,3-benzothiadiazole (BzNSN), can achieve exceptionally high solubility through a competition of two packing motifs – N-H bond piling and π-stacking – that introduces disorder that frustrates crystallization in concentrated solutions. Read More

  • Greater redoxmer stability through nanoconfinement

    Structural diversity of organic redox-active molecules (redoxmers) permits tuning not only solute-electrolyte interactions but also solute-solute interactions in concentrated electrolyte solutions. The 1,4-dimethoxybenzene (DMB) family is an example of such flexibility. We show that DMB molecule 1 forms extended aggregates in concentrated solutions whereas simpler DMB molecules 2 and 3 do not. The resulting networks expel solvent and aggregated ions to small and increasingly isolated nanodomains. Charged redoxmer molecules are also expelled to such domains and their stability increases dramatically due to nanoconfinement (“microreactor”) effects. Read More

  • Highly Reversible Plating/Stripping of Porous Zinc Anodes for Multivalent Zinc Batteries

    Highly reversible Zn plating/stripping achieved with electrodes prepared by electrodepositing Zn onto porous 3D Cu foam. Read More

  • Ion Solvation Engineering: How to Manipulate the Multiplicity of the Coordination Environment of Multivalent Ions

    Advanced free-energy sampling analysis shows that the multiplicity of thermodynamically stable solvation configurations is a general feature of free divalent cations, their ion-pairs and neutral aggregates in low dielectric solvents. We reveal the macro- and microscopic factors of the solvation multiplicity and show how their interplay can be used to manipulate ion solvation environments and thus the ion solvation-desolvation dynamics. Read More

  • Direct observation of cyclic polymer dynamics in shear flow reveals non-equilibrium behavior for flow-based applications

    Single ring polymers were directly visualized in the flow-gradient plane of shear flow to understand their dynamic behavior such as tumbling and stretching in flow, as well as the distribution of polymer conformations far-from-equilibrium. Read More

  • Oxygen Facilitates Mg2+ Diffusion Through Fe3O4

    Controlled processing of carefully designed Fe3O4/MgO heterostructures allowed identification of the Mg2+ diffusion pathways, reaction intermediates, and the key role of the anion in these energy-relevant systems. Read More

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