Ammonia Decomposition Reaction Network on Pt(111) from Automated Pynta Tool

Shinae Kim mapped potential energy surfaces for ammonia decomposition and diffusion on Pt(111) using an automated Pynta tool. The dataset includes identified adsorption sites, reaction pathways, and a constructed microkinetic model based on lowest-energy configurations. The work was last updated on 2026-05-28.

Use Cases

• Training or validating automated reaction network exploration tools based on the described Pynta methodology.
• Benchmarking density functional theory calculations for adsorption energies on Pt(111) based on the reported site-specific data.
• Parameterizing kinetic Monte Carlo simulations for ammonia decomposition based on the provided diffusion rate coefficients and coverage dependencies.
• Identifying rate-determining steps in catalytic processes based on the analysis of associative desorption barriers for N2.

Strengths

• Includes site-specific calculations for adsorption and diffusion, with energy differences exceeding 0.5 eV depending on configuration.
• Contains a constructed microkinetic model based on identified lowest-energy configurations.
• Dataset size is 6.7 KB, indicating a focused and likely well-defined scope of computational results.

Limitations

• Row count and column-level documentation are unknown, which may limit suitability assessment.
• The dataset is very small (6.7 KB), suggesting limited scope, potentially containing only summary results rather than raw computational outputs.

Provenance

Source

figshare

Collection Method

Generated via automated Pynta tool for mapping potential energy surfaces and constructing microkinetic models.

Freshness

Last updated 2026-05-28 16:08:40; freshness should be verified.