A dataset for CO2 cycloaddition with ethylene oxide over metal oxide catalysts

• • The dataset comprises 102 metal oxide catalysts, including LDH and ZnO, with systematic variations in dopant type/ratio, defect type, and crystal plane orientation, enabling high-throughput screening for CO2 cycloaddition. • • First-principles calculations provide elementary reaction energies, vibrational frequencies, Bader charges, and density of states, offering atomic-scale mechanistic insight into the cycloaddition pathway. • • Electronic structure analysis identifies Bader charge transfer of EO/CO2 and p/d-band centers as key descriptors linking catalyst structure to activity, facilitating rational catalyst design. • • The dataset is openly accessible with complete raw calculation files, supporting data-driven research and integration with machine learning frameworks for accelerated catalyst discovery.