Fundamental Understanding of Redox Characteristics of Carbonyl Materials for Energy Storage Applications

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Cost-effective and high-performance electrochemical energy storage is increasingly needed for stationary, large-scale applications such as for grid load leveling and for energy storage for intermittent renewable energy sources. However, current cost and performance of rechargeable lithium-ion batteries limit their use in large-scale energy storage applications. Carbon-based organic compound electrodes have the potential to serve as large-scale energy storage systems, owing to their advantages, including high energy density, beneficial environmental footprint, and use of earth-abundant resources. Current organic electrode materials suffer from slow rate-performance and poor cycling stability. This fundamental research project will result in new knowledge for designing new organic electrodes with superior charge storage performance. The research will establish the structure-performance property relationships of organic electrode materials by combining computations and experiments. The key innovation is that the new organic electrodes will be designed at the nanoscale on highly conductive carbon substrates to achieve both high energy and high-power densities. High-performance organic electrodes can also be used for energy storage applications including portable power and electric vehicles. The future energy science workforce will benefit through a research experience involving nanoscience, electrochemistry and electrochemical engineering, materials science, and computational science. The outreach activities will include graduate and undergraduate student research projects based on synergistic computational-experimental activities and the development of an educational module on rechargeable batteries targeted towards K-12 students from diverse backgrounds. Organic electrode materials have advantages over conventional inorganic electrodes for rechargeable lithium-ion battery applications in terms of high theoretical capacity and low-cost. Recent research efforts on organic electrode materials have been focused on carbonyl materials. However, these organic materials generally have slow rate-performance and poor cycling stability. Charge storage performance of carbonyl compounds may be significantly improved through the molecular design on conductive carbon substrates, such as carbon nanotubes and graphene. The goal of this research is to understand the relationship of the multiscale chemical structures of carbonyl-polymers on conductive carbon substrates with their charge storage properties and performances. To achieve this goal, the research team will 1) synthesize carbonyl-polymers on the conductive substrates using electrochemical polymerization processes; 2) investigate the most probable structure of carbonyl-polymer using the molecular dynamics (MD) simulation method; 3) predict the charge storage properties of carbonyl-polymer using Density Functional Theory (DFT) methods; and 4) evaluate charge storage properties/performance of carbonyl-polymer electrodes using electrochemical techniques. This fundamental study will be used to identify the ideal carbonyl-based electrodes for superior charge storage properties/performances, which can be directly used for high-performance and cost-effective rechargeable batteries.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.