Comparing 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 b...

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Detalles Bibliográficos
Autores principales: Grossman, Esther F., Daramola, Damilola A., Botte, Gerardine G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7953478/
https://www.ncbi.nlm.nih.gov/pubmed/33434349
http://dx.doi.org/10.1002/open.202000158

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7953478/
https://www.ncbi.nlm.nih.gov/pubmed/33434349
http://dx.doi.org/10.1002/open.202000158

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