Dataset from Manuscript: Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

Ptn/FTO HER Datasets

This is the dataset of the manuscript:

*"Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity"*

Structure of the hydroxylated FTO support

In VASP format, including the constraints.

• FTO.cif

All unique bare Ptn/FTO structures from BLDA sampling

They are sorted from BLDA searches, with all duplicates removed. The structures and associated metadata are stored in ASE database format.

In the subdirectory: ensemble_Ptn

• Pt01.db
• Pt04.db
• Pt07.db
• Pt08.db

All unique H-covered Ptn/FTO structures from GCGA sampling

They are merged and sorted from multiple GCGA searches at different chemical potential of H, with all duplicates removed. The structures and associated metadata are stored in ASE database format.

In the subdirectory: ensemble_PtnHx

• Pt01-GM.db
• Pt04-GM.db
• Pt04-LM1.db
• Pt07-GM.db
• Pt07-LM1.db
• Pt08-GM.db

GCDFT results of low-energy minima

The fitted "electronic grand canonical free energy \Omega vs. electrode potential U_\mathrm{SHE}" relations from surface charging calculations:

\Omega = a U_\mathrm{SHE}^2 + b U_\mathrm{SHE} + c

Each line gives the name, a value, b value, and c value of a structure.

In the subdirectory: gcdft_fitting

• sc-Pt01-GM.dat
• sc-Pt04-GM.dat
• sc-Pt04-LM1.dat
• sc-Pt07-GM.dat
• sc-Pt07-LM1.dat
• sc-Pt08-GM.dat

Bonding analysis data

The Bader analysis and COHP analysis results of low-energy PtnHx/FTO structures.

In the subdirectory: bonding_analysis Each sub-subdirectory contains:

• CONTCAR
• chg.xyz
• ICOHPLIST.lobster