Source data for "Electronic Descriptors for Designing High-Entropy Alloy Electrocatalysts by Leveraging Local Chemical Environments"
Version 3 2025-01-10, 05:58
Version 2 2025-01-09, 08:11
Version 1 2024-12-19, 08:28
dataset
posted on 2025-01-10, 05:58 authored by Guolin CaoGuolin Cao, Ji-Chang RenJi-Chang RenSource data for "Electronic Descriptors for Designing High-Entropy Alloy Electrocatalysts by Leveraging Local Chemical Environments".
The DFT structural optimization source data includes a total of 8170 adsorption structures of O/OH on the top, bridge, hcp, and fcc sites of AgIrPdPtRu surface, which are prepared in two forms of files, .zip for windows，tar.gz for linux， And we provided the processed JSON dataset for O/OH adsorption energy and DOS calculated result.
