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Understanding surface reactivity is crucial in many fields, going fromheterogeneous catalysis to materials oxidation and corrosion. In order todecipher the surface reactions of ZrB2 exposed to the harsh environment ofaerospace components, the chemical activity of both Zr- and B-surfaces ispredicted and compared by using density functional theory and nudged elasticband methods. In particular the adsorption, dissociation and diffusion of O2,CO and H2O are extensively examined through the calculation of surfaceadsorption energies and reaction pathways. We find the dissociative adsorptionof O2 dominating the reactivity of ZrB2 surfaces, while the dissociation of H2Oand CO is weakly active on Zr-surfaces, and even less activated on B-terminatedones. Importantly, we discover that the reaction of O2 and H2O can triggerstrong surface reconstruction at B-surfaces. Our work thus provides significantinsights into the diverse adsorption and reaction mechanisms of ZrB2 surfaces.

Atomistic simulations of surface reactions in ultra-high-temperature ceramics: O2, H2O and CO adsorption and dissociation on ZrB2 (0001) surfaces