Year-end Sale % OFF 
Abstract
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 (√5 × √5)R27° 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.
Published Version (
Free)
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
