H₂O adsorption on PtPd-based high-entropy alloys

Adsorption energy, E_ads

The energy change for binding H₂O at the stated site. More-negative values indicate stronger binding within this calculation convention—not necessarily a better catalyst.

Top1–Top9

Nine representative atop positions sampled on each PtPdXYZ FCC (111) surface. “Top” identifies the position; “site” identifies the surface atom beneath H₂O.

Neighbour counts

The local numbers of Pt, Pd, Fe, Co, Ni, Cu, Ru, Rh, Ag and Au atoms encoded around the active site. Each record’s counts sum to ten.

d-band centre

A site-level electronic descriptor reported in eV. It can help the GPR model distinguish local environments, but it is not an adsorption energy by itself.

Bader charge

The reported site-level charge descriptor in |e|. The sign convention follows the publication and should be compared consistently within this collection.

DFT vs GPR

DFT records are calculated training or validation cases. GPR records are machine-learning predictions. Six predictions are flagged because corrected radius metadata warrants model re-evaluation.

Formula: PtPdXYZ, where X, Y and Z are selected from Ru, Rh, Ag, Au, Fe, Co, Ni and Cu. Surface: FCC (111). Units: E_ads and d-band centre, eV; radius, Å; Bader charge, |e|.