Computational insights into electrocatalytic CO2 reduction facilitated by Mn(I) half sandwich-based catalysts: Role of substitution and solvent
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DOI: 10.1016/j.electacta.2020.137463
Abstract: Abstract Using the density functional theory (DFT) calculations, we have considered a series of Mn(I) half sandwich-based catalysts and explored the electrochemical CO2 reduction to CO. Various substituents (NH2, CMe3, CH3, OH and COOH) and… read more here.
Keywords: reduction; co2 reduction; sandwich based; based catalysts ... See more keywords