Investigation on the effect of water addition on benzene oxidation over palladium-oxide nanoparticle via ReaxFF molecular dynamics

Additives in the benzene oxidation process will have a greater impact. The oxidation processes of benzene (C6H6) with water addition are studied by reactive force field molecular dynamics (ReaxFF MD). The possible reaction pathways of C6H6 and the effect of water addition at 2000 K are discussed. The influence of water addition is investigated, the results show that the types of product are basically the same no matter with or without the water addition. But the addition of water will cause the increase of hydroxyl groups, occupying the active sites that should belong to the oxygen group, thus inhibits the oxidation of C6H6. And the hydroxyl group mainly affects the benzene oxidation process by affecting the oxidation of the carbon components in benzene, but has little effect on the dehydrogenation of benzene. This may be helpful to understand the water inhibition during the oxidation process that found in the experiments.