There is an increasing worldwide demand for high energy density batteries In recent years, rechargeable Li-ion batteries have become important power sources, and their performance gains are driving the adoption of electrical vehicles (EV) as viable alternatives to combustion engines The exploration of new Li-ion battery materials is an important focus of materials scientists and computational physicists and chemists throughout the world The practical applications of Li-ion batteries and emerging alternatives may not be limited to portable electronic devices and circumventing hurdles that include range anxiety and safety among others, to their widespread adoption in EV applications in the future requires new electrode materials and a fuller understanding of how the materials and the electrolyte chemistries behave Since this field is advancing rapidly and attracting an increasing number of researchers, it is crucial to summarise the current progress and the key scientific challenges related to Li-ion batteries from theoretical point of view Computational prediction of ideal compounds is the focus of several large consortia, and a leading methodology in designing materials and electrolytes optimized for function, including those for Li-ion batteries In this Perspective, we review the key aspects of Li-ion batteries from theoretical perspectives: the working principles of Li-ion batteries, the cathodes, anodes, and electrolyte solutions that are the current state of the art, and future research directions for advanced Li-ion batteries based on computational materials and electrolyte design

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Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes

The advances in process engineering, nanotechnology, and materials science gradually enable the potential applications of biomass in novel energy storage technologies such as lithium secondary batteries (LSBs). Of note, biomass-derived materials that range from inorganic multi-dimensional carbons to renewable organic biomolecules or biopolymers can contribute towards “green battery” systems, serving as sustainable battery components. This review offers a comprehensive overview of the fabrication and application of both biomass and biomass-derived materials in LSBs. First, the processing routes of biomass towards different products are considered and described. The corresponding mechanistic understanding of biomass processing is particularly underscored. Classified by the battery components, focused discussions on biomass applied as electrode scaffolds, active cathode/anode materials, binders/additives, and separators/solid-state electrolyte layers in LSBs are systematically provided. The insights from this review demonstrate that biomass has significant potential for the development of high-performance “green battery” systems, which to different extents employ sustainable and green biomass-derived battery components. To accelerate its industrialization, specific attention should be paid to upgrading the processing technologies to maximize biomass utilization with high efficiency and low cost. Meanwhile, we summarize the present limitations over the application of biomass in LSBs and propose potential strategies for revolution. Additionally, we foresee further use of biomaterials to advance LSBs and other alkali-metal secondary batteries. This review comprehensively describes the significance of biomass and biomass-derived materials that have already received some attention and will bring numerous breakthroughs in the battery community. It is intended to attract the broad attention of scientists to this prospective trend of development in “green batteries”.

Biomass-based materials for green lithium secondary batteries

We analyzed the adsorption of Li on graphene in the context of anodes for lithium-ion batteries (LIBs) using first-principles methods including van der Waals interactions. We found that although Li can reside on the surface of defect-free graphene under favorable conditions, the binding is much weaker than to graphite and the concentration on a graphene surface is not higher than in graphite. At low concentration, Li ions spread out on graphene because of Coulomb repulsion. With increased Li content, we found that small Li clusters can be formed on graphene. Although this result suggests that graphene nanosheets can conceivably have a higher ultimate Li capacity than graphite, it should be noted that such nanoclusters can potentially nucleate Li dendrites, leading to failure. The implications for nanostructured carbon anodes in batteries are discussed.

Adsorption of Single Li and the Formation of Small Li Clusters on Graphene for the Anode of Lithium-Ion Batteries

The integration of renewable energy sources into the electric grid requires low-cost energy storage systems that mediate the variable and intermittent flux of energy associated with most renewables. Nonaqueous redox-flow batteries have emerged as a promising technology for grid-scale energy storage applications. Because the cost of the system scales with mass, the electroactive materials must have a low equivalent weight (ideally 150 g/(mol·e−) or less), and must function with low molecular weight supporting electrolytes such as LiBF4. However, soluble anolyte materials that undergo reversible redox processes in the presence of Li-ion supports are rare. We report the evolutionary design of a series of pyridine-based anolyte materials that exhibit up to two reversible redox couples at low potentials in the presence of Li-ion supporting electrolytes. A combination of cyclic voltammetry of anolyte candidates and independent synthesis of their corresponding charged-states was performed to rapidly screen for t...

http://pubs.acs.org/doi/pdf/10.1021/jacs.5b09572

Evolutionary Design of Low Molecular Weight Organic Anolyte Materials for Applications in Nonaqueous Redox Flow Batteries

The electrochemical performance of a MIL-101(Fe) metal–organic framework (MOF) as a lithium ion battery electrode is reported for the first time. Iron metal centers can be electrochemically activated. The Fe3+/Fe2+ redox couple is electrochemically active, but not reversible over many cycles. A comparison between ex situ and in operando X-ray absorption spectroscopy (XAS) on the Fe K-edge is presented. Our results indicate that the capacity fade is related to a time dependent, irreversible oxidation of Fe2+ to Fe3+. These results are key in proving the importance of in operando XAS measurements. The MOF side reaction with an electrolyte has been computationally modeled. These results provide further insights on the mechanism responsible for the MOF lack of reversibility. Future guidelines for improving the reversibility of MOFs used as electrodes in Li-ion batteries based on the fine-tuning of the electronic structure of the material are proposed.

MIL-101(Fe) as a lithium-ion battery electrode material: a relaxation and intercalation mechanism during lithium insertion

The full realization of a renewable energy strategy hinges upon electrical energy storage (EES). EES devices play a key role in storing energy from renewable sources (which are inherently intermittent), to efficient transmission (e.g., grid load-leveling), and finally into the electrification of transportation. Organic materials represent a promising class of electrode active materials for Li-ion and post-Li-ion batteries. Organics consist of low-cost, lightweight, widely available materials, and their properties can be rationally tuned using the well-established principles of organic chemistry. Within the class of organic EES materials, carboxylates distinguish themselves for Li-ion anode materials based on their observed thermal stability, rate capability, and high cyclability. Further, many of the carboxylates studied to date can be synthesized from renewable or waste feedstocks. This report begins with a preliminary molecular density-functional theory (DFT) study, in which the calculated molecular pro...

Li-Carboxylate Anode Structure-Property Relationships from Molecular Modeling

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Li-Carboxylate Anode Structure-Property Relationships from Molecular Modeling