Mechanistic Study of Tungsten Bipyridyl Tetracarbonyl Electrocatalysts for CO2 Fixation: Exploring the Roles of Explicit Proton Sources and Substituent Effects
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Tungsten bipyridyl tetracarbonyl complexes were shown to reduce CO2 to CO in acetonitrile [Chem. Sci., 2014, 5, 1894-1900]. Here, we employ density functional theory (DFT) calculations to investigate the electronic structure and reactivity of a series of tungs... ...
