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Issue 30, 2009
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First-principles simulations of hydrogen peroxide formation catalyzed by small neutral gold clusters

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Abstract

Energetics and dynamical pathways for hydrogen peroxide formation from H2 and O2 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 transfer are less than 1 eV. Water formation is a competitive reaction channel, and the relative weight of H2O and H2O2 products may depend on the chosen Au cluster size. Dynamic simulations demonstrate the significance of the geometric fluxionality of small catalytic Au clusters. These results indicate that neutral Au clusters could work as catalysts in aerobic H2O2 formation in ambient conditions.

Graphical abstract: First-principles simulations of hydrogen peroxide formation catalyzed by small neutral gold clusters

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Article information


Submitted
17 Dec 2008
Accepted
28 Apr 2009
First published
27 May 2009

Phys. Chem. Chem. Phys., 2009,11, 6359-6364
Article type
Paper

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

K. A. Kacprzak, J. Akola and H. Häkkinen, Phys. Chem. Chem. Phys., 2009, 11, 6359
DOI: 10.1039/B822765A

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