1,073 research outputs found
Multi-Lattice Kinetic Monte Carlo Simulations from First-Principles: Reduction of the Pd(100) Surface Oxide by CO
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 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
Yankee Land : March and Two Step
https://digitalcommons.library.umaine.edu/mmb-ps/2371/thumbnail.jp
I Simply Can\u27t Resist You
https://digitalcommons.library.umaine.edu/mmb-vp/3576/thumbnail.jp
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