{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Grossman EF"],"funding":["Ohio University Honors Tutorial College","Center for Electrochemical Engineering Research","Ohio Supercomputer Center"],"pagination":["316-326"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC7953478"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["10(3)"],"pubmed_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 N<sub>2</sub> , N, NH, NH<sub>2</sub> , and NH<sub>3</sub> . Overall, these descriptive characteristics explore the use of dispersion-corrected density functional theory methods that can model N<sub>2</sub> adsorption - the key reactant for electrochemical ammonia synthesis via transition metal catalysis. Specifically, three methods were tested: hybrid B3LYP, a dispersion-corrected form B3"],"journal":["ChemistryOpen"],"pubmed_title":["Comparing B3LYP and B97 Dispersion-corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction."],"pmcid":["PMC7953478"],"funding_grant_id":["OSC-PHS0269"],"pubmed_authors":["Grossman EF","Daramola DA","Botte GG"],"additional_accession":[]},"is_claimable":false,"name":"Comparing B3LYP and B97 Dispersion-corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction.","description":"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 N<sub>2</sub> , N, NH, NH<sub>2</sub> , and NH<sub>3</sub> . Overall, these descriptive characteristics explore the use of dispersion-corrected density functional theory methods that can model N<sub>2</sub> adsorption - the key reactant for electrochemical ammonia synthesis via transition metal catalysis. Specifically, three methods were tested: hybrid B3LYP, a dispersion-corrected form B3","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Mar","modification":"2025-04-18T16:40:05.851Z","creation":"2025-04-07T04:01:00.195Z"},"accession":"S-EPMC7953478","cross_references":{"pubmed":["33434349"],"doi":["10.1002/open.202000158"]}}