Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 123, Issue 1-2, Pages 119-126Publisher
SPRINGER
DOI: 10.1007/s00214-009-0540-1
Keywords
Nanogold; Nanocatalysis; DFT; O-2 dissociation
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The effect of the exchange-correlation functional on the molecular mechanism of dioxygen dissociation by Au nanoparticles is investigated using three Au nanoparticles of increasing size (Au-25, Au-38 and Au-79) and various exchange-correlation functionals (local density approach, PW91, PBE and RevPBE. The effect of the exchange-correlation functional on the calculated adsorption energies is quite large and systematic whereas the effect on the calculated energy barriers is much smaller. Implications for the molecular mechanism of O-2 dissociation, involving a competition between desorption and dissociation, are analyzed and discussed in detail.
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