Abstract
To provide a comprehensive theoretical understanding of the selectivity between CO and HCOO– for electrocatalytic CO2 reduction, two heterofluorene bis-NHC-Ni pincer complexes (B-Ni, N-Ni) have been designed and computationally studied. The vital roles of the media and structure factors on the selectivity have been elucidated. For the media factor, high acidity favors CO formation while alkaline media favors the HCOO– generation. On the other hand, the structural factors tune the selectivity via the trans effect of the heterofluorene that is affected by the electron-donation and the steric hindrance. This work should be helpful for the development of efficient and selective photo-/ electro-catalysts for CO2 reduction.
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