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Adsorption of CH4 on the Pt(111) surface: Random phase approximation compared to density functional theory
Christopher Sheldon1, Joachim Paier1, Joachim Sauer1
1Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin, Germany.
We studied methane adsorption on platinum surfaces, finding two stable configurations. Density functional theory calculations show similar stability for both, aligning with experimental methane adsorption energies.
Area of Science:
- Surface Science
- Computational Chemistry
- Materials Science
Background:
- Methane (CH4) adsorption on platinum (Pt) surfaces is crucial for catalysis.
- Understanding adsorption modes and energies is key to designing efficient catalysts.
- Previous studies and experimental data provide context for theoretical investigations.
Purpose of the Study:
- To investigate methane adsorption on the Pt(111) surface.
- To compare the stability of hexagonal closed packed (hcp) hollow tripod and top monopod adsorption modes.
- To determine accurate adsorption energies using advanced computational methods.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Perdew-Burke-Ernzerhof (PBE) functional with many-body dispersion (MBD) scheme (PBE+MBD).
- Random Phase Approximation (RPA) for comparison.
- Optimization of surface structures and convergence testing.
Main Results:
- PBE+MBD predicts similar stability for hcp tripod and top monopod adsorption modes.
- RPA favors the hcp tripod by ~5 kJ mol⁻¹.
- Calculated adsorption energy for the hcp tripod (-13.5 ± 2.1 kJ mol⁻¹) agrees well with experimental values (-15.7 ± 1.6 kJ mol⁻¹).
Conclusions:
- PBE+MBD provides a reliable method for studying methane adsorption on Pt(111).
- The study validates computational approaches against experimental vibrational spectra and adsorption energies.
- Accurate theoretical predictions are essential for advancing catalytic science.
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