Performance Data for Tubular Cu-N3 Single-Atom Catalysts in Oxidation Reactions

Experimental and computational data supporting research on copper single-atom catalysts for peroxymonosulfate activation in water purification. The dataset includes results from spectroscopic, electrochemical, DFT, and MD analyses, authored by Huchuan Yan and published on figshare in April 2026. It details catalyst activity, stability tests, and life-cycle assessment metrics.

Use Cases

• Correlate Cu d-band center upshift values with peroxymonosulfate (PMS) adsorption strength and activation energy barriers.
• Analyze catalyst activity metrics to identify the highest-performing Cu single-atom catalyst configuration.
• Validate DFT and MD simulation outputs against experimental spectroscopic and electrochemical data.
• Assess long-term stability and salt tolerance from continuous fluidized-bed test results.
• Compare life-cycle assessment metrics to evaluate the environmental impact of different catalyst systems.

Strengths

• Dataset integrates multiple analysis methods: spectroscopic, electrochemical, DFT, and MD.
• Includes results from long-term stability tests in a continuous fluidized-bed system.
• Published under a permissive CC-BY-4.0 license for reuse.

Limitations

• Dataset is relatively small at 3.5 MB, suggesting limited row count or feature depth.
• Specific column names, row counts, and sample data are unavailable, hindering immediate analysis.
• Temporal coverage of the experimental data is not specified.

Provenance

Source

Huchuan Yan via figshare.

Collection Method

Data generated from laboratory experiments, spectroscopic/electrochemical characterization, and computational simulations (DFT, MD).

Freshness

Last updated in April 2026, indicating recent research.