The electrochemical reduction of CO2 is a potential process capable of efficiently recycling CO2 waste and converting it into hydrocarbon fuel. To date, copper is the best-know metal catalyst; however the overpotential to achieve this reaction on Cu is excessively high. The development of a catalyst that can efficiently catalyze the conversion with a low overpotential at reasonable current density is needed. Many aspects of the molecular details of the reaction are still unclear. In this work, DFT calculations were applied to investigate CO2 electroreduction to CH4 over Cu3Ag and Cu3Au stepped surfaces (211) compared to that over Cu(211). The studied pathways include both going through formaldehyde and not. The potential-limiting step continues to be the protonation of CO2, which is similar to observations on both pure Au and Ag electrodes; although it is different from a pure Cu electrode[1]. The barriers of the competitive elementary steps of further reduction, CO* desorption and the dissociation of the HCO* intermediate can describe the higher selectivity toward hydrocarbons which was found experimentally[2]on copper, as compared to copper-gold.References[1] A. A. Peterson, J. K. N�rskov, The Journal of Physical Chemistry Letters 2012  , 3, 251-258.[2] J. Christophe, T. Doneux, C. Buess-Herman, Electrocatalysis 2012  , 3, 139-146.

CO<sub>2</sub> electroreduction to methane on copper-gold and copper-silver alloys: A DFT study

245th National Meeting (2013)

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CO2 electroreduction to methane on copper-gold and copper-silver alloys: A DFT study

CO₂ electroreduction to methane on copper-gold and copper-silver alloys: A DFT study