Collaborative Research: Rational Design of Alloys with Low-Melting-Point Metals for High-yield, Non-thermal Plasma-assisted Catalytic Production of Ammonia

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Close to 2% of the world's energy is spent synthesizing ammonia by a chemical process called the Haber-Bosch process. Plasma catalysis is emerging as a promising alternative method for ammonia synthesis at moderate pressure and temperature, which allows it to rely on renewable energy resources that are more distributed and intermittent in nature. The goal of the proposed collaborative research project is to use computation and experiment to rationally design an alloy catalyst for a new plasma-assisted ammonia synthesis process that requires less energy. The research will also train students from underrepresented and minority groups and support the development and dissemination of educational materials on a general access website.The project will integrate experiments and simulations in a feedback loop that will culminate with the computational identification of a high-performance low melting point alloy that will be tested in catalytic experiments under an atmospheric plasma. The fundamental reaction mechanisms under plasma conditions will be elucidated by using kinetic Monte Carlo simulations. The research objectives of the project are: (1) Synthesize gallium alloys and evaluate kinetics of ammonia synthesis in a radio-frequency plasma reactor. (2) Determine recombination kinetics of H and N radicals from "plasma-on-plasma-off" experiments. (3) Calculate energetic descriptors for ammonia synthesis reaction steps under plasma conditions using Density Functional Theory. (4) Develop a kinetic Monte-Carlo model for ammonia formation using graph theoretical approach and cluster expansion. (5) Experimentally test a computationally identified alloy in a plasma reactor.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.