AUTHOR NAMES: Esther F. Grossman, Damilola A. Daramola, and Gerardine G. Botte

TITLE: Comparing B3LYP and B97 dispersion-corrected functionals for studying adsorption and vibrational spectra in nitrogen reduction

TEXT: Increasing the yield of ammonia in the electrochemical synthesis process gets researchers one step closer to replacing the energy-intensive Haber-Bosch process. Benchtop experiments with iridium have been shown to produce good ammonia yields via the electrochemical process. The present study investigates which Density Functional Theory methods best characterize the molecules involved in catalysis over iridium and provides theoretical benchmarks that can be used to understand the underlying mechanism.