Prediction on the Surface Phase Diagram and Growth Morphology of Nanocrystal Ruthenium Dioxide

摘要: Surface energy has an important role in controlling the exposed facets and growth morphology of nanocrystals. In this study, we employed first-principle thermodynamic modeling calculations to evaluate substantial effects environmental factors (temperature oxygen partial pressure), on surface structure, stability, nanocrystal rutile-type ruthenium dioxide (RuO2). Both stoichiometric nonstoichiometric surfaces with ideal bulk terminations were assessed. The relative ordering stabilities was predicted as (110) > (101) > (100) > (001). sensitive environment dependence evaluated by calculating phase diagram, partially validated comparing available experimental observations. further coupled Gibbs–Wulff construction equilibrium crystal shape, predict morphological evolutions RuO2 nanocrystals under practical conditions. A morphology-controlled technique finally suggested for designing developing hierarchical nanostructures intelligently adjusting