Excited-State Potential Energy Surfaces for Hydrogen Dissociation on Gold Nanoparticles

A dataset from Princeton University modeling hot-electron-induced catalytic reactions. The data likely contains potential energy surfaces for hydrogen dissociation on Au(111) surfaces, calculated using embedded correlated wavefunction theory. It is authored by Florian Libisch and sourced from the paperswithcode platform.

Use Cases

• Modeling hot-electron-driven reaction barriers based on excited-state potential energy surfaces mentioned in the description
• Benchmarking correlated wavefunction methods for molecule-surface interactions as discussed in the description
• Calculating required electron energies for catalytic reactions based on the method suggested in the description

Strengths

• Focuses on a model system (hydrogen on Au(111)) recently demonstrated experimentally, as stated in the description
• Compares merits and limitations of several correlated wavefunction schemes, as mentioned in the description

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment
• Data may reflect a theoretical bias inherent to paperswithcode

Provenance

Source

Princeton University (Florian Libisch)

Collection Method

Calculated using embedded correlated wavefunction theory (ab-initio methods)

Time Range

null

Freshness

Last update date is unknown; freshness unverified

Geography

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