Comparing B3LYP and B97 Dispersion-corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction.

ABSTRACT: 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 B3

SUBMITTER: Grossman EF 

PROVIDER: S-EPMC7953478 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature