First-principles methods for unraveling the structure–catalytic activity relationship and mechanism of δ-MnO 2 -supported metal cluster catalysts in ambient temperature benzene to CO 2 degradation

) and the lowest unoccupied molecular orbital (LUMO of benzene), which facilitates electron transfer and reaction initiation. To assess the practical catalytic effectiveness, a detailed analysis of the reaction pathways for benzene degradation was carried out. Remarkably, the energy barrier of the rate-determining step was determined to be merely 0.71 eV at room temperature, comparable to those achieved under photocatalytic and high-temperature conditions. This finding is of great significance as it represents the first successful degradation of benzene by precisely controlling the size of metal clusters. Overall, this study not only provides valuable theoretical insights for benzene abatement but also paves the way for remediating related pollutants, heralding a new approach in the pursuit of sustainable environmental protection strategies.