• • The dataset includes 690 directories and 1961 files, with 472 configurations for Fe5C2(510), the most representative Fischer-Tropsch synthesis surface, enabling high-throughput screening of reaction pathways.
• • Fe5C2(510) exhibits high CO activation activity and C–C coupling ability, making it a critical target for optimizing catalyst design in syngas conversion.
• • The dataset covers adsorption, dissociation, and formation reactions across three crystal surfaces (001, 111, 510), providing a comprehensive benchmark for validating density functional theory (DFT) methods.
• • The standardized hierarchical storage system facilitates direct application in reaction kinetic analysis, catalytic activity descriptor extraction, and machine learning model training, accelerating the development of C1 conversion technologies.