• Chemistry, Medicine
  • Published in
    Physical chemistry chemical…
    2009
  • DOI:10.1039/b822765a

First-principles simulations of hydrogen peroxide formation catalyzed by small neutral gold clusters.

@article{Kacprzak2009FirstprinciplesSO,
  title={First-principles simulations of hydrogen peroxide formation catalyzed by small neutral gold clusters.},
  author={Katarzyna A. Kacprzak and Jaakko Akola and Hannu H{\"a}kkinen},
  journal={Physical chemistry chemical physics : PCCP},
  year={2009},
  volume={11 30},
  pages={
          6359-64
        }
}
Energetics and dynamical pathways for hydrogen peroxide formation from H(2) and O(2) bound to neutral gold dimers and tetramers have been investigated by applying several strategies: T = 0 K geometry optimizations, constrained Car-Parrinello molecular dynamics simulations at T = 300 K and metadynamics at T = 300 K. The competing reaction channels for water and hydrogen peroxide formation have been found and characterized. In each case, the reaction barriers for Au cluster catalyzed proton… CONTINUE READING