First-principles statistical mechanics approach to step decoration at surfaces
arXiv:0810.2504 · doi:10.1016/j.cplett.2008.10.026
Abstract
Using a first-principles parameterized lattice-gas Hamiltonian we study the adsorbate ordering behavior at atomic steps of a Pd(100) surface exposed to an oxygen environment. We identify a wide range of gas-phase conditions comprising near atmospheric pressures and elevated temperatures around 900 K, in which the step is decorated by a characteristic O zigzag arrangement. For catalytic processes like the high-temperature combustion of methane that operate under these conditions our approach thus provides first insight into the structure and composition at a prominent defect on the working surface.
5 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html
References in corpus (4)
- 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
- On the accuracy of first-principles lateral interactions: Oxygen at Pd(100)
- Density-functional theory investigation of oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces