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Correlating Optical and Structural Properties of CO on Transition Metal Surfaces
Mai-Anh Ha1, Dimitar Pashov2, Mark van Schilfgaarde3
1Computational Science Center, National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States.
Summary
This study correlates optical data with CO structure on metal surfaces using quasiparticle self-consistent GW (QSGW) approximation. The approach accurately predicts spectral features and aids in understanding CO adsorption and potential OCCO dimer formation.
Area of Science:
- Surface Science
- Computational Materials Science
- Spectroscopy
Background:
- Understanding CO adsorption on transition metals is crucial for catalysis.
- Density Functional Theory (DFT) has limitations in predicting energetics for CO on surfaces.
- Optical spectroscopy provides insights into electronic states of adsorbates.
Purpose of the Study:
- To elucidate spectral features of CO adsorbed on Pt(111) and Cu(111) using QSGW approximation.
- To correlate optical information with the structural arrangement and coverage of adsorbed CO.
- To validate theoretical predictions against experimental data.
Main Methods:
- Employing the quasiparticle self-consistent GW (QSGW) approximation.
- Integrating structural data from Density Functional Theory (DFT).
- Varying CO site positions and coverage (θ = 1/4 to 1/2) for comparison with experimental studies.
Main Results:
- Successfully resolved key spectral features of occupied and unoccupied molecular states for adsorbed CO.
- Demonstrated good agreement between theoretical predictions and experimental data.
- Validated the QSGW approach for studying CO adsorption systems.
Conclusions:
- The QSGW approximation offers a reliable method to infer CO structure from optical data.
- This approach can help identify less understood adsorbates like OCCO dimers, relevant to CO2 reduction.
- Complements total energy calculations and addresses DFT's limitations in predicting CO adsorption energetics.
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