Direct Air to Nitric Acid Conversion: DFT Structures of Reaction Intermediates

Density-functional-theory optimized structures of reaction intermediates and transition states support the paper 'Direct electro-conversion of air to nitric acid under mild conditions'. Source data for figures is included. The dataset was authored by Shiming Chen and is available under an Open Access license.

Use Cases

• Validate reaction mechanisms based on DFT-optimized structures.
• Benchmark computational chemistry models against published transition state data.
• Analyze molecular geometries for intermediates in the air-to-nitric-acid conversion process.

Strengths

• Includes DFT-optimized structures for reaction intermediates and transition states.
• Serves as source data for published scientific figures.

Limitations

• Row count and file size are unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

Shiming Chen

Collection Method

Computational modeling (Density Functional Theory).