Quantum Mechanical Calculations for Copper-Catalyzed Ammonia Oxidation

Quantum mechanical calculations provide insights into the electrocatalytic oxidation of ammonia to nitrite and nitrate. The data originates from a study by Joel Leitão Nascimento, last updated on 2026-05-18. It explores competing oxidation-driven sequences and intermolecular interactions governing product selectivity.

Use Cases

• Modeling electrocatalytic ammonia oxidation pathways based on described reaction sequences
• Analyzing the role of water as a nucleophile in catalytic cycles
• Studying the influence of applied potential on nitrite/nitrate selectivity
• Investigating secondary coordination sphere effects in copper-based catalysts

Strengths

• Data is derived from quantum mechanical calculations, providing molecular-level detail.
• The description outlines a specific catalytic system ([Cu(pyalk)₂]) and its observed selectivities.
• The dataset is shared under the CC-BY-NC-4.0 license, allowing for non-commercial reuse with attribution.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small (30.0 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Results from quantum mechanical calculations as described in the associated research.

Freshness

Last updated 2026-05-18 13:41:50; freshness should be verified.