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

Jutta Rogal·Karsten Reuter·Matthias Scheffler
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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.

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Jutta Rogal, Karsten Reuter, Matthias Scheffler. 2006-09-05. First-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100). https://doi.org/10.1103/physrevlett.98.046101

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