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- W3102321863 abstract "We present first-principles kinetic Monte Carlo (1p-kMC) simulations addressing the CO oxidation reaction at Pd(100) for gas-phase conditions ranging from ultra-high vacuum to ambient pressures and elevated temperatures. For the latter technologically relevant regime there is a long-standing debate regarding the nature of the active surface. The pristine metallic surface, an ultra-thin $$(sqrt{5}times sqrt{5})R27^{circ}$$ PdO(101) surface oxide, and thicker oxide layers have each been suggested as the active state. We investigate these hypotheses with 1p-kMC simulations focusing on either the Pd(100) surface or the PdO(101) surface oxide and intriguingly obtain a range of (T, p)-conditions where both terminations appear metastable. The predicted bistability regime nicely ties in with oscillatory behavior reported experimentally by Hendriksen et al. (Catal Today 105:234, 2005). Within this regime we find that both surface terminations exhibit very similar intrinsic reactivity, which puts doubts on attempts to assign the catalytic function to just one active state." @default.
- W3102321863 created "2020-11-23" @default.
- W3102321863 creator A5024866637 @default.
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- W3102321863 date "2013-10-23" @default.
- W3102321863 modified "2023-10-13" @default.
- W3102321863 title "CO Oxidation on Pd(100) Versus PdO(101)- $$(sqrt{5}times sqrt{5})R27^{circ}$$ ( 5 × 5 ) R 27 ∘ : First-Principles Kinetic Phase Diagrams and Bistability Conditions" @default.
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- W3102321863 doi "https://doi.org/10.1007/s11244-013-0172-5" @default.
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