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Transition State Theory: Thermodynamics and Kinetics of Ammonia Production via DFT Functional
By Maddy Stanisha and Emma Freakley Faculty Mentor: Dr. Leanna Giancarlo Abstract: The thermodynamics and kinetics of a proposed mechanism for ammonia production from nitrogen and hydrogen gas were analyzed by utilizing transition state theory (TST) and density functional theory (DFT). The enthalpy and entropy for the overall reaction were computed via DFT functionals, PBE0 […]
