Selectivity roadmap for electrochemical CO2 reduction on copper-based alloy catalysts

In this study, a series of Cu-based single atom alloys (M@Cu) with multiple active sites are modelled to investigate their CRR selectivity trends by evaluating various adsorption configurations and energetics. The hydrogen (H) and oxygen (O) affinity of the secondary metals in the M@Cu model catalysts are found to be effective descriptors in determining CRR selectivity. The observed product grouping offers valid theoretical elucidation for available reports of CRR selectivity trends for Cu-based alloy catalysts. It also provides further mechanistic insight into the CRR product selectivity for an extensive range of Cu-based bimetallic materials. The selectivity trend based on the intrinsic catalyst properties provides a rational design strategy for highly selective CRR electrocatalysts.Graphical abstract

Source: Nano Energy - February 19, 2020 Category: Nanotechnology Source Type: research