Structure of SAA for C-H dissociation from DFT

This collection on Figshare contains the CONTCAR files for over 600 different single-atom alloy (SAA) surfaces, derived from density functional theory (DFT) calculations. These files represent the optimized geometries of various SAA surfaces, crucial for studying C-H bond dissociation energy barriers. Each file corresponds to a specific SAA composition, providing the atomic coordinates and lattice parameters that define the optimized structure of the surface under study. This dataset is fundamental for researchers looking to understand the surface properties and catalytic behaviors of SAAs, offering a robust basis for further computational studies and machine learning model training in catalysis and materials science.

本数据集收录于Figshare平台，包含600余种不同单原子合金（single-atom alloy, SAA）表面的CONTCAR文件，所有文件均源自密度泛函理论（density functional theory, DFT）计算。这些文件对应各类SAA表面的优化几何构型，是研究C-H键解离能垒的关键支撑数据。每个文件对应一种特定的SAA组分，包含了定义所研究表面优化结构的原子坐标与晶格参数。本数据集对于旨在理解SAA表面性质与催化行为的研究者而言具有基础性价值，可为催化与材料科学领域的后续计算研究及机器学习模型训练提供坚实的研究基础。