Abstract
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.
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