Comparing B3LYP and B97 Dispersionâcorrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction
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DOI: 10.1002/open.202000158
Abstract: Abstract Electrochemical ammonia synthesis is being actively studied as a low temperature, low pressure alternative to the HaberâBosch process. This work studied pure iridium as the catalyst for ammonia synthesis, following promising experimental results of… read more here.
Keywords: adsorption; b97; dispersion corrected; b3lyp ... See more keywords