title: On the theoretical understanding of the unexpected O2 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.
authors.affiliation: REQUIMTE, University of Porto, 4169-007 Porto, Portugal.
authors.forename: José L C
authors.initials: JL
authors.lastname: Fajín
authors.forename: M Natália D S
authors.initials: MN
authors.lastname: Cordeiro
authors.forename: José R B
authors.initials: JR
authors.lastname: Gomes