@article { ISI:000381236100040,
	title = {How Does Nanoporous Gold Dissociate Molecular Oxygen?},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
	volume = {120},
	number = {30},
	year = {2016},
	month = {AUG 4},
	pages = {16636-16640},
	abstract = {Nanoporous Au and other dilute AgAu alloys are highly active and selective oxidation catalysts. Their ability to dissociate O-2 is to a large extent unexplained, given that unsupported Au cannot generally dissociate O-2 while large ensembles of Ag atoms (>4) are generally necessary to lower the O-2 dissociation barrier significantly. Here, we identify a site on the surface of dilute AgAu alloys that is stable under reaction conditions and has a low O-2 dissociation barrier, in agreement with experimental measurements. Although Ag generally prefers to disperse throughout Au, the presence of adsorbed O near surface steps creates sites of high local Ag concentration, where the Ag, atoms sit in the rows next to the step Au atoms. O-2 adsorbs on the Au step atoms, but the transition state involves significant Ag-O interaction, resulting in a barrier lower than expected from the adsorption energies of either the initial or final state.},
	issn = {1932-7447},
	doi = {10.1021/acs.jpcc.6b03371},
	author = {Montemore, Matthew M. and Madix, Robert J. and Efthimios Kaxiras}
}
