Computational data from a Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) study investigating the photoreduction mechanism of carbon dioxide to carbon monoxide. The research, authored by Josep M. Poblet, models the catalytic cycle of a Rhenium(I)-Polyoxometalate hybrid compound. The mechanism includes steps for photoexcitation, charge transfer, substrate binding, protonation, and product release.
Use Cases
- Training machine learning models for catalyst design based on the described reaction mechanism steps.
- Benchmarking quantum chemistry calculations against the published DFT/TD-DFT results.
- Analyzing charge transfer dynamics in hybrid inorganic-organic photocatalysts based on the described POM-to-Re electron transfer.
Strengths
- Data is derived from a peer-reviewed computational chemistry study published on paperswithcode.
- The description provides a detailed, multi-step reaction mechanism including photoexcitation, CO2 addition, and protonation.
Limitations
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count is unknown, which may limit suitability assessment.
- Last update date is unknown; freshness unverified.
Provenance
- Source
- paperswithcode
- Collection Method
- Computational modeling via DFT and TD-DFT calculations.