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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2021
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| Materias: | |
| 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 |