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Lifting the Pt[100] surface reconstruction through oxygen adsorption: a density functional theory analysis
N Aaron Deskins1, Jochen Lauterbach, Kendall T Thomson
1School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, Indiana 47907-2100, USA.
The Journal of Chemical Physics
|May 28, 2005
Summary
Atomic oxygen adsorption on platinum surfaces changes phase stability. Oxygen absorption on the reconstructed Pt[100]-(5 x 1) surface removes reconstruction, favoring the unreconstructed Pt[100]-(1 x 1) phase.
Area of Science:
- Surface science
- Materials science
- Computational chemistry
Background:
- The Pt[100] surface exhibits reconstruction, transitioning between (1 x 1) and (5 x 1) phases.
- Understanding oxygen adsorption is crucial for catalysis and surface chemistry on platinum.
Purpose of the Study:
- To model atomic oxygen adsorption on unreconstructed Pt[100]-(1 x 1) and reconstructed Pt[100]-(5 x 1) surfaces.
- To investigate the relative stability of these platinum phases under varying oxygen coverages.
Main Methods:
- Density-functional theory (DFT) calculations were employed to model adsorption.
- Thermochemical analysis was used to determine oxygen desorption temperatures.
Main Results:
- At zero coverage and temperature, the reconstructed Pt[100]-(5 x 1) phase is more stable than the (1 x 1) phase.
- Oxygen adsorption on the Pt[100]-(5 x 1) surface eliminates the reconstruction, leading to a reversal in phase stability.
- Calculated oxygen desorption occurs near 730 K, aligning with experimental observations for oxygen-covered (1 x 1) surfaces.
Conclusions:
- Oxygen adsorption significantly influences the surface phase stability of Pt[100].
- The findings provide insights into the Pt[100](1 x 1) to Pt[100]hex-R0.7 degrees surface phase transition mechanism.