A database for ethane dehydrogenation over heteroatom-doped graphene-supported single-atom catalystsOA

Single-atom catalysts(SACs)have shown great promise for ethane dehydrogenation(EDH),owing mainly to their near-100%atomic utilization,precisely tunable active sites,and superior catalytic performance.Studies reveal that the nature of active metals,the properties of support and the coordination environments are critical factors affecting EDH performance.Among various supports,graphene has emerged as an ideal support material due to its excellent thermal stability and flexible,tunable coordination structure.While previous research has explored the effects of different active metals and coordination environments,a systematic understanding of their underlying principles is still lacking due to fragmented data.To bridge this gap,this work constructed a systematic,comprehensive database of heteroatom-doped graphene-supported SACs,covering five representative metal single atoms and 51 distinct coordination environments grouped into six major categories.Through high-throughput calculations,multi-dimensional data were systematically obtained,including elementary reaction energies,vibrational frequencies,density of states and Bader charges.A rigorous quality control system was implemented at both the parameter-setting and computational result levels.The database also provides complete raw calculation files,offering reliable data support for in-depth analysis of the catalytic performance,structure-performance relationship and reaction mechanisms of heteroatom-doped graphene-supported SACs in EDH.