Hydrogen Adsorption and Spillover Energetics in Ni/ZrO2 Systems from DFT

A theoretical dataset from a first-principles DFT investigation of hydrogen adsorption, spillover, and vacancy formation in Ni/ZrO2 catalyst systems. The data was created by Eugenio F. Souza and last updated on 2026-04-25. It provides a quantitative framework for adsorption energies, spillover barriers, and vacancy formation energies under varying hydrogen coverages.

Use Cases

• Training or validating machine learning models for catalyst property prediction based on coverage-dependent adsorption energies.
• Benchmarking computational methods for modeling hydrogen spillover mechanisms in supported metal catalysts.
• Analyzing the relationship between hydrogen coverage and oxygen vacancy formation energies in zirconia-based systems.

Strengths

• Data is derived from a systematic, first-principles investigation of a defined Ni/ZrO2 model system.
• The description provides specific quantitative relationships between hydrogen coverage and key energetic properties like spillover barriers.

Limitations

• The dataset is very small at 361.3 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

First-principles Density Functional Theory (DFT) calculations.

Freshness

Last updated 2026-04-25 02:03:31; freshness should be verified.