Defining a Materials Database for the Design of Copper Binary Alloy Catalysts for Electrochemical CO2 Conversion

Abstract

While Cu electrodes are a versatile material in the electrochemical production of desired hydrocarbon fuels, Cu binary alloy electrodes are recently proposed to further tune reaction directionality and, more importantly, overcome the intrinsic limitation of scaling relations. Despite encouraging empirical demonstrations of various Cu-based metal alloy systems, the underlying principles of their outstanding performance are not fully addressed. In particular, possible phase segregation with concurrent composition changes, which is widely observed in the field of metallurgy, is not at all considered. Moreover, surface-exposed metals can easily form oxide species, which is another pivotal factor that determines overall catalytic properties. Here, the understanding of Cu binary alloy catalysts for CO₂ reduction and recent progress in this field are discussed. From the viewpoint of the thermodynamic stability of the alloy system and elemental mixing, possible microstructures and naturally generated surface oxide species are proposed. These basic principles of material science can help to predict and understand metal alloy structure and, moreover, act as an inspiration for the development of new binary alloy catalysts to further improve CO₂ conversion and, ultimately, achieve a carbon-neutral cycle.

This progress report summarizes the current research progress of Cu binary alloy electrocatalysts for CO₂ conversion. A new perspective on the alloying effects on the catalyst properties is suggested and a structured database based on thermodynamic calculation is designed in order to predict possible phases, microstructures, and oxide layers of the Cu alloy system.

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