Decoupled Ion-Conduction Mechanism of Protein-based Electrolytes: Simulation and Experimental Studies

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High performance and safe batteries are increasingly demanded in today's energy supply markets. Developing advanced solid electrolytes to replace liquid electrolytes is critical for fulfillment of higher energy density and safer batteries for automotive applications. Conventional solid polymer electrolytes are of great interest owing to their processing ease and cost-effectiveness but suffer from low conductivity and deteriorated mechanical properties. In this project, a naturally occurring protein (soy from soybeans) will be studied as the electrolyte matrix to replace the conventional polymers. The project will study underlying ion conduction mechanisms to understand how both excellent electrochemical and mechanical properties can be simultaneously achieved in protein-based solid electrolytes. This family of materials have not been sufficiently studied to date for the energy storage application. The outcome of this project will be fundamental knowledge of the ion-conduction mechanisms that are critical for generating new battery materials and designing next generation of energy storage devices. This project will also have broader impacts on related fields, such as all-solid-state electrochemical devices and 'green and sustainable' functional biomaterials. The primary goal of the this fundamental research project is to study the decoupled ion-conduction mechanism and fabrication and characterization of high-performance protein-based solid electrolytes through a combination of molecular simulations and experiments. The protein-based solid electrolytes will simultaneously have both excellent electrochemical and mechanical properties. The molecular dynamic simulations will be applied to identify and to quantify different contributions to the ion-conduction. The experimental platform from this project will enable coherent investigation from material fabrication, characterization to performance evaluation of the protein-based polymeric solid electrolytes. The simulations will provide detailed information on molecular interactions and structural reorganizations, which will guide experiments during the fabrication process. The objectives of this project include: (1) investigation of ion-conduction mechanisms through atomistic simulations; (2) study of interactions and structures of protein-ion complex under different fabrication conditions; (3) characterization and evaluation of the properties of the final solid polymeric electrolytes and establishment of structure-property relationships. The intellectual merits of this research are: deepening fundamental understanding of new ion-conduction mechanisms, initiating a new study route for fabrication of advanced solid electrolytes and extending the mechanisms to other natural and synthetic proteins.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.