biostudies-literatureGrossman EFOhio University Honors Tutorial CollegeCenter for Electrochemical Engineering ResearchOhio Supercomputer Center316-326https://www.ebi.ac.uk/biostudies/studies/S-EPMC7953478biostudies-literatureUnknown10(3)Electrochemical ammonia synthesis is being actively studied as a low temperature, low pressure alternative to the Haber-Bosch process. This work studied pure iridium as the catalyst for ammonia synthesis, following promising experimental results of Pt-Ir alloys. The characteristics studied include bond energies, bond lengths, spin densities, and free and adsorbed vibrational frequencies for the molecules N₂ , N, NH, NH₂ , and NH₃ . Overall, these descriptive characteristics explore the use of dispersion-corrected density functional theory methods that can model N₂ adsorption - the key reactant for electrochemical ammonia synthesis via transition metal catalysis. Specifically, three methods were tested: hybrid B3LYP, a dispersion-corrected form B3ChemistryOpenComparing B3LYP and B97 Dispersion-corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction.PMC7953478OSC-PHS0269Grossman EFDaramola DABotte GGfalseComparing B3LYP and B97 Dispersion-corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction.Electrochemical ammonia synthesis is being actively studied as a low temperature, low pressure alternative to the Haber-Bosch process. This work studied pure iridium as the catalyst for ammonia synthesis, following promising experimental results of Pt-Ir alloys. The characteristics studied include bond energies, bond lengths, spin densities, and free and adsorbed vibrational frequencies for the molecules N₂ , N, NH, NH₂ , and NH₃ . Overall, these descriptive characteristics explore the use of dispersion-corrected density functional theory methods that can model N₂ adsorption - the key reactant for electrochemical ammonia synthesis via transition metal catalysis. Specifically, three methods were tested: hybrid B3LYP, a dispersion-corrected form B32021-01-01T00:00:00Z2021 Mar2025-04-18T16:40:05.851Z2025-04-07T04:01:00.195ZS-EPMC79534783343434910.1002/open.202000158