Atomistic simulations of surface reactions in ultra-high-temperature ceramics: O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e701" altimg="si64.svg"><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>, H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e709" altimg="si64.svg"><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O and CO adsorption and dissociation on …

Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order decipher the reactions of ZrB2 exposed harsh environment aerospace components, chemical activity both Zr- B-surfaces predicted compared by using density functional theory nudged elastic band methods. particular adsorption, dissociation diffusion O2, CO H2O are extensively examined through calculation adsorption energies reaction pathways. We find dissociative O2 dominating surfaces, while weakly active on Zr-surfaces, even less activated B-terminated ones. Importantly, we discover that can trigger strong reconstruction at B-surfaces. Our work thus provides significant insights into diverse mechanisms surfaces.