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Aleksandrov, H. A.; Moskaleva, L. V.; Zhao, Z. J.; Basaran, D.; Chen, Z. X.; Mei, D. H.; Rosch, N.
Ethylene conversion to ethylidyne on Pd(111) and Pt(111): A first-principles-based kinetic Monte Carlo study
We present kinetic Monte Carlo simulations of ethylene conversion to ethylidyne on Pd(1 1 1) and Pt(1 1 1) surfaces, on the basis of reaction enthalpies and barriers obtained from periodic density functional calculations. We considered three possible mechanisms encompassing four different intermediates, ethyl, vinyl, ethylidene, and vinylidene. Our simulations predict that the most plausible pathway on both surfaces is ethylene --> vinyl --> vinylidene --> ethylidyne. In contrast to earlier sugg...     »
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ISI Document Delivery No.: 889LD Times Cited: 6 Cited Reference Count: 75 Aleksandrov, Hristiyan A. Moskaleva, Lyudmila V. Zhao, Zhi-Jian Basaran, Duygu Chen, Zhao-Xu Mei, Donghai Roesch, Notker Moskaleva, Lyudmila/D-1889-2012; Zhao, Zhi-Jian/C-8965-2009; Mei, Donghai/A-2115-2012 Mei, Donghai/0000-0002-0286-4182 National Center of Advanced Materials UNION; Laboratory Directed Research and Development (LDRD) at the Pacific Northwest National Laboratory (PNNL); Deutsche Forschungsgemeinschaft;...     »
Journal title:
Journal of Catalysis
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