DFT-Optimized Catalyst Structures for Oxygen Reduction Reaction

DFT-optimized molecular structures from the paper 'Improving the Activity of M-N4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption'. Separate databases contain structures with Cr, Mn, Fe, and Co as the central metal atom in the M-N4 motif, plus molecular references. Katrine L. Svane from the Technical University of Denmark authored the data.

Use Cases

• Benchmarking catalyst activity predictions based on DFT-optimized structures.
• Training machine learning models for catalyst property prediction based on molecular geometry.
• Studying the effect of electrolyte adsorption on catalytic performance for the oxygen reduction reaction.

Strengths

• Structures are DFT-optimized, indicating a high level of computational rigor.
• Separate databases for different metal centers (Cr, Mn, Fe, Co) and molecular references allow for comparative analysis.

Limitations

• Row count and dataset 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

Technical University of Denmark

Collection Method

Density Functional Theory (DFT) calculations.