Effects of Dopants on the Structural, Electronic, and Energetic Properties of (ZrO₂)₁₆ Clusters.

ABSTRACT: The integration of dopants into ZrO₂-based clusters provides the possibility to modulate their physicochemical properties, making small clusters promising candidates for various applications, such as catalysis. However, the synergistic interactions between doping and adsorption of single atoms into ZrO₂ remain poorly understood. Therefore, in this study, we investigate the influence of lanthanum (La) doping and rhodium (Rh) single-atom adsorption on the physicochemical properties of (ZrO₂)₁₆ clusters using density functional theory calculations combined with data science approaches. We found that both doping and adsorption processes lead to minor local structural changes. La doping induces minimal distortions while preserving the overall stabilit

SUBMITTER: Felicio-Sousa P 

PROVIDER: S-EPMC11822489 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature