NASA EPSCoR: Theory-Guided Innovation of High-Performance All-Solid-State Batteries for NASA Exploration Missions

Overview This project aims to leverage theory-guided material discovery and innovation to develop high-performance CO2 catalysts and solid-state electrolytes (SSEs), which can accelerate the development of solid-state Li-CO2 batteries (SSLCBs) for energy storage. Considering the nearly infinite material candidates that are potentially experimentally available, we propose moving from the current Edisonian approach to the next paradigm, i.e., theory-guided materials discovery and innovation. This approach can significantly reduce the gap between theoretical modeling and experimental synthesis, thus facilitating SSLCB development. We will develop an integrated experimental-modeling platform that enables efficient screening of promising CO2 catalysts and SSEs, with a preference for conductive metal-organic frameworks (MOF), MOF-derived, and graphene-, and holey-graphene-based single-atom catalysts. Integrating theory and experiment is critical to gain a good understanding of these materials, which will be conducive to engineer and optimize available catalysts/SSEs or discover brand-new materials. Our theoretical team will utilize descriptor-based screening and machine learning to identify the most promising candidates, while our experimental team will conduct pertinent material synthesis and battery testing (low temperature included), and give feedback for further theoretical refinement. Intellectual Merit To achieve the above goals, we will utilize the big-data driven, Materials Genome approach to quickly screen and discover promising CO2 catalysts and SSEs, followed by experimental exploration. Three objectives will be achieved by: (1) developing highly efficient bifunctional CO2 reduction/evolution catalysts; (2) developing SSEs with high ionic conductivity, high interfacial compatibility, and good environmental stability (CO2, moisture, and temperatures); (3) realizing a prototype SSLCB with desired properties based on as-optimized catalysts and SSEs. These objectives rely heavily on the close interplay between theory and experiments – experimental results validate model training, and models provide new materials platforms. Our theoretical team has a library of material sets and descriptor-activity-stability results for various catalysts, and we finished preliminary screening of ~1500 SSEs in the database, which can be directly used for this project – meaning that the project can start on the 1st day of funding. We have assembled a collaborative team from the University of Puerto Rico-Rio Piedras (UPRRP) and the University of Puerto Rico-Carolina (UPRC), involving one computational chemist (Zhongfang Chen, UPRRP) and three experimentalists (Dalice M. Piñero Cruz, UPRRP; Karilys González, UPRC; Xianyong Wu, UPRRP). The team members are well-established or promising young faculty with complementary expertise; some already have close collaborations. Our NASA collaborator, Dr. Yi Lin (LaRC), has long-term partnerships with Dr. Chen. Dr. John P. Jones and Dr. Will West (JPL) recently collaborated with Dr. Piñero, attested by a submitted article and a UPR visiting student at JPL. Broader Impacts We expect to develop a platform to accelerate the discovery of novel CO2 catalysts and SSEs and build an extensive database of such materials. Our approach will be transformative as it can be adapted to discover many other high-demand materials. Moreover, this project will help produce a critical mass of well-trained researchers in the energy-related field urgently needed to address the Nation’s energy challenges. This project will offer an excellent opportunity for the professional development of young faculty and encourage more underrepresented minorities (especially Hispanic and Women) to study in STEM. Students in UPR will have opportunities to be exposed to cutting-edge energy research, thus increasing student retention in Puerto Rico and helping them pursue a higher education degree.

This is a mature technology (TRL 7+) — the realistic path in is usually NASA's Technology Transfer Program: licensing an existing NASA patent, or a Space Act Agreement to use NASA facilities/expertise directly. NASA also runs a startup licensing program with no upfront fee for companies formed to commercialize a specific NASA technology.

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