Publications by authors named "Meiliang Ma"
An environmentally adaptive gold single-atom catalyst with variable valence states.
Phys Chem Chem Phys
March 2025
Single-atom catalysts revolutionize catalysis by maximizing atomic efficiency and enhancing reaction specificity, offering high activity and selectivity with minimal material usage, which is crucial for sustainable processes. However, the unique properties that distinguish single-atom catalysts from other forms, including bulk and nanoparticle catalysts, as well as the physical mechanisms behind their high activity and selectivity, remain unclear, limiting their broader application. Here, through first-principles calculations, we have identified an environmentally adaptive gold single-atom catalyst on a CeO(111) surface capable of adjusting its valence state in response to different environmental conditions.
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- Understanding oxygen vacancies in bulk ceria is key to improving its catalytic and electronic properties, but characterizing them is challenging due to their complex interactions with Ce ions.
- A machine learning-assisted cluster-expansion model has been developed to predict the energetics of these defects and explore their structures across various temperatures and concentrations, revealing clustering behavior at lower temperatures and uniform distribution at higher temperatures.
- The study finds a link between thermodynamic stability and the electronic band gap, suggesting that wider band gaps correlate with greater stability, thereby contributing to future research on ceria's structural properties and performance.