Validation of multi-objective C2+ CO2RR candidate materials

Ascertain whether the materials identified by the multi-objective scoring framework (Equation (1)) as potential multi‑carbon (C2+) CO2 reduction catalysts indeed produce C2+ products when synthesized and tested under the study’s electrochemical conditions.

Background

To guide experimental selection for CO2RR, the authors designed a multi-objective scoring function over adsorption energies (CO, H, COCOH) to prioritize candidates likely to form multi‑carbon products. They note limited representation of Cu alloys among top‑ranked candidates and some chalcogen-containing materials, acknowledging literature variability in selectivity.

Because synthesis accessibility and compositional sensitivity complicate outcomes, the authors caution that without systematic testing, it cannot be confirmed that candidates predicted by the scoring framework will exhibit C2+ selectivity in practice.