Ammonia Decomposition Reaction Network on Pt(111) with Microkinetic Model

5.3 MB of computational chemistry data mapping potential energy surfaces for ammonia decomposition and diffusion on Pt(111). The dataset, created by Shinae Kim using the automated Pynta tool, includes identified adsorption sites, reaction pathways, diffusion rate coefficients, and a constructed microkinetic model. It was last updated on May 28, 2026.

Use Cases

• Validate microkinetic models based on calculated reaction barriers and adsorption energies.
• Initialize kinetic Monte Carlo simulations using the provided site-specific calculations and diffusion coefficients.
• Analyze coverage dependence in catalytic reactions using the reported high N* concentration data above 750 K.
• Compare reaction pathway energetics for ammonia decomposition using the systematically searched potential energy surfaces.

Strengths

• Includes a constructed microkinetic model based on lowest-energy configurations.
• Reports reaction pathway energy differences exceeding 0.5 eV, highlighting configurational sensitivity.
• Contains calculated diffusion rate coefficients for all bound reaction intermediates.
• Data generated via an automated systematic search tool (Pynta), which may reduce manual bias.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for certain modeling tasks.
• The dataset is small (5.3 MB), potentially limiting the scope of contained data.

Provenance

Source

figshare

Collection Method

Computational mapping using the automated Pynta tool.

Freshness

Last updated 2026-05-28 16:08:41; freshness should be verified.