Ethylene conversion to ethylidyne on Pd(111) and Pt(111): A first-principles-based kinetic Monte Carlo study

@inproceedings{Aleksandrov2012EthyleneCT,
  title={Ethylene conversion to ethylidyne on Pd(111) and Pt(111): A first-principles-based kinetic Monte Carlo study},
  author={Hristiyan A Aleksandrov and Lyudmila V. Moskaleva and Zhi-Jian Zhao and Duygu Basaran and Zhao-Xu Chen and Donghai Mei and Notker R{\"o}sch},
  year={2012}
}
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… CONTINUE READING
Highlighted Tweets
This paper has been referenced on Twitter 1 time. VIEW TWEETS

Citations

Publications citing this paper.
SHOWING 1-10 OF 11 CITATIONS