ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


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

J. Rogal, K. Reuter, M. Scheffler.

Physical Review Letters, 98, 046101, (2007)

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 subnanometer 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.

DOI: 10.1103/PhysRevLett.98.046101
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