A dataset for CO_(2) cycloaddition with ethylene oxide over metal oxide catalystsOA

Metal oxide catalysts have emerged as highly promising materials for the CO_(2) cycloaddition reaction,owing to their tunable composition,facile separation,reusability and low cost.Previous studies have identified that the type and ratio of metal dopants,surface defect characteristics and crystal plane orientation are critical factors affecting catalytic performance.Despite this potential,systematic investigations into metal oxide catalysts for CO_(2) cycloaddition remain limited and a comprehensive understanding of the underlying reaction mechanisms is hindered by the lack of extensive,well-curated datasets.To address this gap,this study establishes a systematic and comprehensive dataset of metal oxides including layered double hydroxide(LDH)and ZnO catalysts,encompassing variations in metal dopant type and ratio,defect characteristic and crystal plane orientation.Through high-throughput calculations,we have generated a robust multi-dimensional dataset containing elementary reaction energies,vibrational frequencies,Bader charges and density of states.A rigorous two-tiered quality control protocol is applied to both computational parameter settings and output results,ensuring the integrity and reliability of the data.This dataset,providing complete raw calculation files,offers a reliable foundation for exploring catalytic performance,structure-performance relationships and reaction mechanisms of metal oxide catalysts in CO_(2) cycloaddition.