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


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… (More)
DOI: 10.1039/b822765a


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