First-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)

Abstract

We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we find the system on the verge of either stabilizing sub-nanometer thin oxide structures or CO adlayers at the surface. Under steady-state operation this suggests the presence or continuous formation and reduction of oxidic patches at the surface, which could be key to understand the observable catalytic function.

arXiv comment4 pages including 2 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

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Cited by in corpus (10)

• In situ X-ray photoelectron spectroscopy of model catalysts: At the edge of the gap
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• CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study
• First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment
• Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study
• 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
• Theory of ultrathin films at metal-ceramic interfaces
• First-principles statistical mechanics approach to step decoration at surfaces
• Redox functionality mediated by adsorbed oxygen on a Pd-oxide film over a Pd(100) thin structure: A first-principles study