Hydrogen peroxide (H2O2) plays a critical role in surface oxidation and corrosion during the chemical mechanical polishing (CMP) of silicon carbide (SiC). A systematic density functional theory (DFT) study was conducted to investigate the adsorption and dissociation behaviors of H2O2 on SiC surfaces. Through geometric optimization, transition state analysis, and electronic structure characterization, the detailed reaction mechanisms of H2O2 and its process-derived intermediates (such as OH, OOH, and O2) on different SiC surfaces were elucidated. The results indicate that H2O2 undergoes strong dissociative adsorption on SiC surfaces due to its high reactivity. Compared to the C-terminated surface, intermediates including OH, OOH, and O2 exhibit consistently higher adsorption energies on the Si-terminated surface, suggesting stronger reactivity of the Si-face. Furthermore, two distinct reaction pathways were identified for the initial dissociation of H2O2 on the SiC (0001) Si-face. The surface reconstruction induced by the initial dissociation step significantly influences the activation energy of subsequent reactions. These computational insights provide an atomic-scale understanding of the oxidation mechanism of H2O2 on SiC surfaces, offering theoretical guidance for the design of CMP slurries.
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