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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Influence of polymeric binders on mechanical properties and microstructure evolution of silicon composite electrodes during electrochemical cycling
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Surface degradation of strontium-based perovskite electrodes of solid oxide fuel cells
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Self-activation of cellulose: A new preparation methodology for activated carbon electrodes in electrochemical capacitors
Current synthetic methods of biomass-derived activated carbon call for a costly chemical or physical activation process. Herein, we report a simple one-step annealing synthesis yielding a high surface area cellulose-derived activated carbon. We discover that simply varying the flow rate of Argon during pyrolysis enables ‘self-activation’ reactions that can tune the specific surface areas of the resulting carbon, ranging from 98 m2/g to values as high as 2600 m2/g. Furthermore, we, for the first time, observe a direct evolution of H2 from the pyrolysis, which gives strong evidence towards an in situ self-activation mechanism. Surprisingly, the obtained activated carbon is a crumbled graphene nanostructure composed of interconnected sheets, making it ideal for use in an electrochemical capacitor. The cellulose-derived nanoporous carbon exhibits a capacitance of 132 F g-1 at 1 A g-1, a performance comparable to the state-of-the-art activated carbons. This work presents a fundamentally new angle to look at the synthesis of activated carbon, and highlights the importance of a controlled inert gas flow rate during synthesis in general, as its contributions can have a very large impact on the final material properties.
Revealing and suppressing surface Mn(II) formation of Na0.44MnO2 electrodes for Na-ion batteries
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Understanding atomic scale phenomena within the surface layer of a long-term cycled 5 V spinel electrode
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Cross-linked aluminum dioxybenzene coating for stabilization of silicon electrodes
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Failure progression in the solid electrolyte interphase (SEI) on silicon electrodes
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Nanostructured Pr-doped Ceria (PCO) thin films as sensing electrodes in solid-electrolyte type gas sensors with enhanced toluene sensitivity
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Microstructural engineering of high-power redox flow battery electrodes via non-solvent induced phase separation
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Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer [Computational exploration of the Li-electrode|electrolyte interface complicated by a nanometer thin solid-electrolyte interphase (SEI) layer]
A nanometer thick passivation layer will spontaneously form on Li-metal in battery applications due to electrolyte reduction reactions. This passivation layer in rechargeable batteries must have “selective” transport properties: blocking electrons from attacking the electrolytes, while allowing Li + ion to pass through so the electrochemical reactions can continue. The classical description of the electrochemical reaction, Li + + e → Li 0 , occurring at the Li-metal|electrolyte interface is now complicated by the passivation layer and will reply on the coupling of electronic and ionic degrees of freedom in the layer. We consider the passivation layer, called “solid electrolyte interphase (SEI)”, as “the most important but the least understood in rechargeable Li-ion batteries,” partly due to the lack of understanding of its structure–property relationship. In predictive modeling, starting from the ab initio level, we find that it is an important tool to understand the nanoscale processes and materials properties governing the interfacial charge transfer reaction at the Li-metal|SEI|electrolyte interface. Here, we demonstrate pristine Li-metal surfaces indeed dissolve in organic carbonate electrolytes without the SEI layer. Based on joint modeling and experimental results, we point out that the well-known two-layer structure of SEI also exhibits two different Li + ion transport mechanisms. The SEI has a porous (organic) outer layer permeable to both Li + and anions (dissolved in electrolyte), and a dense (inorganic) inner layer facilitate only Li + transport. This two-layer/two-mechanism diffusion model suggests only the dense inorganic layer is effective at protecting Li-metal in electrolytes. This model suggests a strategy to deconvolute the structure–property relationships of the SEI by analyzing an idealized SEI composed of major components, such as Li 2 CO 3 , LiF, Li 2 O, and their mixtures. After sorting out the Li+ ion diffusion carriers and their diffusion pathways, we design methods to accelerate the Li + ion conductivity by doping and by using heterogonous structure designs. We will predict the electron tunneling barriers and connect them with measurable first cycle irreversible capacity loss. We note that the SEI not only affects Li + and e – transport, but it can also impose a potential drop near the Li-metal|SEI interface. Our challenge is to fully describe the electrochemical reactions at the Li - metal|SEI|electrolyte interface. This will be the subject of ongoing efforts.
Revealing the Conversion Mechanism of Transition Metal Oxide Electrodes during Lithiation from First-Principles
Transition metal oxides such as Co3O4 and NiO are of significant interest as conversion anode materials for lithium-ion batteries (LIBs), due to their remarkably high theoretical capacities and low cost. While many previous experiments have found that the charge/discharge reactions of Co3O4 and NiO can be highly reversible, detailed information about the mechanisms of these reactions, such as the origin of the voltage hysteresis (>1.0 V) between the charge/discharge cycles, is still poorly understood. In this work, we develop and utilize a new computational mechanistic approach that helps elucidate the hysteresis and nonequilibrium reaction pathways associated with these conversion materials. We apply this methodology to investigate a variety of lithiation reaction pathways of Co3O4 and NiO by systematically exploring the energetics of a large number of equilibrium and nonequilibrium LixCo3O4 (0 ≤ x ≤ 8) and LixNiO (0 ≤ x ≤ 2) structural configurations using first-principles calculations. The overall value of the voltages from our nonequilibrium pathway is in much better agreement with experimental lithiation than the calculated equilibrium voltage while the overall value of the latter reasonably agrees with experimental delithiation. Hence, we propose the charge and discharge processes proceed through equilibrium and nonequilibrium reaction paths, respectively, which contribute significantly to the experimentally observed voltage hysteresis in Co3O4 and NiO. Additionally, we find a low-energy, lithiated intermediate phase (Li3Co3O4) with an oxygen framework equal to that of the initial Co3O4 spinel phase. This intermediate phase represents the capacity threshold below which limited volume expansion and better reversibility can be realized and above which reactions lead to structural degradation and huge expansion.