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

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

2006-09-05

arxiv.org/abs/cond-mat/0609083v1

Phys. Rev. Lett. 98, 046101(2007)

Physics

Condensed Matter

Materials Science

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

Scientific paper

10.1103/PhysRevLett.98.046101

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.

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