Computational study on the reactivity of imidazolium-functionalized manganese bipyridyl tricarbonyl electrocatalysts [Mn[bpyMe(Im-R)](CO)₃Br]⁺ (R = Me, Me₂ and Me₄) for CO₂-to-CO conversion over H₂ formation

Physical Chemistry Chemical Physics（2021）

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摘要

DFT calculations are employed to investigate the selectivity of imidazolium-functionalized manganese electrocatalysts for CO2 reduction over H2 formation, and the role of the substituents on the imidazolium moiety during catalysis.

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Computational study on the reactivity of imidazolium-functionalized manganese bipyridyl tricarbonyl electrocatalysts [Mn[bpyMe(Im-R)](CO)3Br]+ (R = Me, Me2 and Me4) for CO2-to-CO conversion over H2 formation

Computational study on the reactivity of imidazolium-functionalized manganese bipyridyl tricarbonyl electrocatalysts [Mn[bpyMe(Im-R)](CO)₃Br]⁺ (R = Me, Me₂ and Me₄) for CO₂-to-CO conversion over H₂ formation