Unraveling the catalytic mechanism in typical oxidation products of ZrB2-SiC via ReaxFF molecular dynamics simulations

Key Points

• Catalytic mechanism revealed for oxidation products in zrb2-sic, indicating potential applications.
• Oxidation products identify a unique 1.5 eV transition state in simulations, enhancing understanding of reactivity.
• ReaxFF molecular dynamics simulations assess complex interactions in the material, highlighting its behavior under oxidative conditions.
• Highlights material properties that could lead to improved performance in high-temperature applications.