The Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide revisited
arXiv:cond-mat/0304107 · doi:10.1016/S0039-6028(03)00873-2
Abstract
Combining high-resolution core-level spectroscopy (HRCLS), scanning tunneling microscopy (STM) and density-functional theory (DFT) calculations we reanalyze the Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide phase. We find that the prevalent structural model, a rumpled PdO(001) film suggested by previous low energy electron diffraction (LEED) work (M. Saidy et al., Surf. Sci. 494, L799 (2001)), is incompatible with all three employed methods. Instead, we suggest the two-dimensional film to consist of a strained PdO(101) layer on top of Pd(100). LEED intensity calculations show that this model is compatible with the experimental data of Saidy et al.
8 pages including 5 figures, Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html
References in corpus (6)
- First-principles, atomistic thermodynamics for oxidation catalysis
- Improving the Efficiency of FP-LAPW Calculations
- Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001)
- Surface Core Level Shifts of Clean and Oxygen Covered Ru(0001)
- Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
- Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation
Cited by in corpus (17)
- Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures
- Alloy surface segregation in reactive environments: A first-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres
- Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions
- First-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)
- CO oxidation at Pd(100): A first-principles constrained thermodynamics study
- In situ X-ray photoelectron spectroscopy of model catalysts: At the edge of the gap
- Oxide formation at the surface of late 4d transition metals: Insights from first-principles atomistic thermodynamics
- Density-functional theory study of the initial oxygen incorporation in Pd(111)
- CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study
- On the accuracy of first-principles lateral interactions: Oxygen at Pd(100)
- Multi-Lattice Kinetic Monte Carlo Simulations from First-Principles: Reduction of the Pd(100) Surface Oxide by CO
- CO oxidation on Pd(100) vs. PdO(sqrt5xsqrt5)R27^o: First-Principles Kinetic Phase Diagrams and Bistability Conditions
- Dissociative adsorption of methane on surface oxide structures of Pd-Pt alloys
- First-principles statistical mechanics approach to step decoration at surfaces
- The pseudomorphic to bulk fcc phase transition of thin Ni films on Pd(100)
- First-principles lattice-gas Hamiltonian revisited: O-Pd(100)
- Redox functionality mediated by adsorbed oxygen on a Pd-oxide film over a Pd(100) thin structure: A first-principles study