期刊
ACS CATALYSIS
卷 5, 期 2, 页码 1199-1209出版社
AMER CHEMICAL SOC
DOI: 10.1021/cs501352t
关键词
heterogeneous catalysis; first-principles kinetic Monte Carlo; multi-lattice kinetic Monte Carlo; oxide formation
资金
- German Research Council (DFG)
- TUM Faculty Graduate Center Chemistry
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 (root 5 x root 5)R27 degrees 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.
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