Cu–Mn–Ni–Zn adsorption explorer

Adsorption energy, Eads

Energy change under the publication’s reference convention, in eV. More-negative values indicate stronger binding for a given adsorbate, not necessarily higher catalytic activity.

Cu1, Mn2, Ni3…

Element counts in regions 1, 2 and 3. Region 1 binds the adsorbate; regions 2 and 3 contain neighbouring atoms. These are not bulk atomic fractions.

Atop, bridge, hcp hollow

CO uses atop models (1 / 6 / 3 atoms by region); H and CH₄ use hcp hollow (3 / 3 / 1); the other five use bridge (2 / 2 / 1). “hcp” names the adsorption site, not the bulk crystal phase.

Training and validation

Train and Val files contain DFT reference energies. Membership is matched by descriptors and energy; overlapping descriptors and conflicting values are flagged.

Inferred ML provenance

Rows absent from both supplied reference sets are labelled ML (inferred). This uses the paper’s workflow; the original model outputs were not available to verify every prediction.

Review flags

Thirteen records have unresolved source issues. Original values remain visible and downloadable with source references. Two records have unresolved energy provenance.

Reference convention: H uses ½H₂; COOH uses CO₂ + ½H₂; CHO and COH use CO + ½H₂. CO, CO₂, CH₄ and CH₃OH use their isolated molecules. Adsorption energies are not Gibbs free energies or direct selectivity predictions.

Meena Rittiruam et al. “Screening of Cu–Mn–Ni–Zn high-entropy alloy catalysts for CO₂ reduction reaction by machine-learning-accelerated density functional theory.” Applied Surface Science 652 (2024), 159297. Read article ↗ · Research Atlas