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.