On the theoretical understanding of the unexpected O-2 activation by nanoporous gold

abstract

Several pure and Ag-doped gold surfaces were used as models of nanoporous gold catalysts where O-2 was suggested to be activated. Density functional theory (DFT) calculations show that residual Ag on Au is able to promote adsorption and to dissociate thermodynamically favorable O-2 with high rate constants.

keywords

AU(321) SURFACE; CLUSTER ANIONS; CO OXIDATION; NANOPARTICLES; TEMPERATURE; OXYGEN; DFT

subject category

Chemistry

authors

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB

our authors

acknowledgements

The authors thank FCT, FEDER and FSE for financial support and for grant SFRH/BPD/64566/2009.

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