We present a multi-lattice kinetic Monte Carlo (kMC) approach that
efficiently describes the atomistic dynamics of morphological transitions
between commensurate structures at crystal surfaces. As an example we study the
reduction of a (5βΓ5β)R27β PdO(101) overlayer on
Pd(100) in a CO atmosphere. Extensive density-functional theory calculations
are used to establish an atomistic pathway for the oxide reduction process.
First-principles multi-lattice kMC simulations on the basis of this pathway
fully reproduce the experimental temperature dependence of the reduction rate
[Fernandes et al., Surf. Sci. 2014, 621, 31-39] and highlight the crucial role
of elementary processes special to the boundary between oxide and metal
domains.Comment: 19 pages, 10 figure