Cover Feature: Comparing B3LYP and B97 Dispersion‐corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction (ChemistryOpen 3/2021)

The Cover Feature shows the (111) surface of iridium. Density functional theory was used to calculate the electronic structure of iridium and adsorption of nitrogenous compounds using three methods: B3LYP, B3LYP‐D3, and B97‐D3. Among these methods, we found trends in surface bonding geometry and vib...

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Bibliographic Details
Published in:ChemistryOpen (Weinheim) 2021-03, Vol.10 (3), p.306-306
Main Authors: Grossman, Esther F., Daramola, Damilola A., Botte, Gerardine G.
Format: Article
Language:English
Subjects:
ammonia adsorption
ammonia synthesis
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density functional calculations
dispersion methods
iridium
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Summary:The Cover Feature shows the (111) surface of iridium. Density functional theory was used to calculate the electronic structure of iridium and adsorption of nitrogenous compounds using three methods: B3LYP, B3LYP‐D3, and B97‐D3. Among these methods, we found trends in surface bonding geometry and vibrational spectra. The semi‐empirical B97‐D3 provided results much closer to experimental benchmarks with greater computational efficiency, warranting its future use in low‐cost computations. Additionally, we explored the key differences between adsorption on platinum and iridium, illustrating why Pt‐Ir alloys show promise in electrochemical ammonia synthesis. More information can be found in the Full Paper Esther F. Grossman et al.
ISSN:2191-1363
2191-1363
DOI:10.1002/open.202100020