Electronic Descriptor for Designing High-Entropy Alloy Electrocatalysts: Leveraging Local Chemical Environments for Enhanced Oxygen Reduction Reaction
收藏DataCite Commons2025-02-02 更新2025-05-07 收录
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https://springernature.figshare.com/articles/dataset/Electronic_Descriptor_for_Designing_High-Entropy_Alloy_Electrocatalysts_Leveraging_Local_Chemical_Environments_for_Enhanced_Oxygen_Reduction_Reaction/28099391/1
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Source data for "Electronic Descriptor for Designing High-Entropy Alloy Electrocatalysts: Leveraging Local Chemical Environments for Enhanced Oxygen Reduction Reaction".
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.
《用于设计高熵合金电催化剂的电子描述符：利用局部化学环境增强氧还原反应》的源数据。
密度泛函理论（DFT）结构优化源数据共包含8170个O/OH在AgIrPdPtRu表面顶位（top）、桥位（bridge）、hcp位及fcc位上的吸附结构，这些结构以两种文件格式提供：适用于Windows系统的.zip格式与适用于Linux系统的tar.gz格式；此外，我们还提供了经过处理的JSON数据集，涵盖O/OH吸附能及态密度（DOS）计算结果。
提供机构：
figshare
创建时间：
2025-02-02
