Dataset from Nature Materials paper: Amorphous nickel hydroxide shell tailors local chemical environment on platinum surface for alkaline hydrogen evolution reaction
- 1. University of California, Los Angeles
- 2. Chinese Academy of Sciences
- 3. University of California, Irvine
Description
Dataset of the paper "Amorphous nickel hydroxide shell tailors local chemical environment on platinum surface for alkaline hydrogen evolution reaction" accepted in Nature Materials.
- GCGA_inputs.zip: A zip file containing all needed input files to run a grand canonical genetic algorithm (GCGA) global optimization structure search. Note that the script would need modifications to be compatible with later version of the GOCIA package, please following the most updated instructions at https://github.com/zishengz/gocia
- GCGA_Ni12OxHy_all_samples.db: An ASE database file containing all unique structures from the GCGA search of Ni12OxHy on a Pt(111) surface.
- GM_Ni12O25H13.vasp: The structure of the global minimum structure from GCGA search, which is also the surface structure we focused on in this study, in VASP structure format.
- rxn_structures.zip: A zip file containing the structures of reaction intermediates investigated in this work, in VASP structure format