A Comprehensive Database for Ethane Dehydrogenation over Heteroatom-Doped Graphene-Supported Single-Atom Catalysts
Single-atom catalysts (SACs) exhibit near-100% atomic utilization, precisely tunable active sites, and superior catalytic performance, making them promising for ethane dehydrogenation (EDH). The nature of active metals, support properties, and coordination environments critically influence EDH performance. Graphene, with its excellent thermal stability and tunable coordination structure, serves as an ideal support. However, systematic understanding is lacking due to fragmented data. This work constructs a comprehensive database of heteroatom-doped graphene-supported SACs, encompassing five representative metal single atoms and 51 distinct coordination environments grouped into six major categories. High-throughput first-principles calculations yield multi-dimensional data including elementary reaction energies, vibrational frequencies, density of states, and Bader charges. A rigorous quality control system ensures reliability at both parameter-setting and computational result levels. The database provides complete raw calculation files, enabling in-depth analysis of catalytic performance, structure-performance relationships, and reaction mechanisms. Electronic structure analyses (DOS and Bader charge) elucidate the physical mechanisms underlying performance differences, establishing a structure-performance relationship characterized by 'dopant type → electronic state of active metal center → catalytic activity'. This database supports rational catalyst design and data-driven research paradigms, with future plans for feature extraction code and experimental validation.