A database of ethane direct dehydrogenation reactions on heteroatom-doped graphene-supported SACs

Single atom catalysts (SACs) have shown great potential in ethane direct dehydrogenation (EDH) reaction, mainly due to their nearly 100% atomic utilization, precisely controllable active sites, and excellent catalytic performance. Research has shown that the type of active metal, carrier characteristics, and coordination environment are key factors affecting its EDH performance. Among them, graphene has become an ideal carrier material due to its excellent thermal stability and flexible and adjustable coordination structure. Although literature has explored the effects of different metal types and coordination environments, a systematic understanding has not yet been formed due to scattered data sources. In response to this situation, this study constructed a comprehensive database of graphene loaded SACs, covering 5 typical metal single atoms and 6 major categories with 51 different coordination environment types. Through high-throughput calculations, our system obtained multidimensional data including elementary reaction energy, vibration frequency, electron density of states, and Bader charge, and established a strict quality control system at both parameter settings and calculation results levels. This database also provides complete original calculation files, providing reliable data support for in-depth analysis of the catalytic performance, structure-activity relationship, and reaction mechanism of SACs loaded with heteroatom doped graphene in EDH reactions.