Hydrogen Peroxide Adsorption on ZnO(002) Surface via DFT Modeling

Mario Mäkinen published this dataset of Density Functional Theory (DFT) simulations detailing hydrogen peroxide adsorption on the ZnO(002) surface in February 2026. The data captures structural configurations and reaction pathways for these specific chemical interactions at the atomic level.

Use Cases

• Training machine learning potentials for ZnO-H2O2 surface interactions using atomic coordinates
• Analyzing adsorption energy trends across different structural configurations
• Validating new DFT functionals against these specific reaction pathways

Strengths

• Utilizes Density Functional Theory (DFT) for high-precision atomic modeling
• Focuses specifically on the ZnO(002) crystal facet
• Authored by a researcher at Harvard Dataverse

Limitations

• Data is purely computational/synthetic and lacks experimental validation within the set
• Column headers and units are not explicitly defined in the source description
• Small metadata footprint makes it difficult to assess total sample size

Provenance

Source

Mario Mäkinen, Harvard Dataverse

Collection Method

synthetic

Freshness

Last updated February 2026.