Under a $537,226 Project Grant awarded by the National Science Foundation's Mathematical and Physical Sciences (CFDA 47.049) program, Northeastern University is developing advanced computational modeling tools to understand the fundamental chemistry and reaction mechanisms involved in the electrochemical production of ammonia. The research aims to eliminate key bottlenecks in the embedded correlated wavefunction theory to enable more widespread use of this technique in computational heterogeneous catalysis research. Using ammonia electrosynthesis as a test case, the project will perform microkinetic modeling of the electrochemical nitrogen reduction reaction with metal catalysts, with the goal of identifying new design principles and descriptors to discover novel catalysts with improved activity and selectivity. This 3-year award, effective June 1, 2024, supports Northeastern's efforts to advance the scientific understanding and technological capabilities for more sustainable ammonia production processes as an alternative to the conventional Haber-Bosch method.
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