Bimetallic synergy on iridium-gold catalysts for the CO oxidation reaction

Abstract

IrAu bimetallic structures are presented as ideal catalysts in the CO oxidation reaction (COOR). In this work, density functional theory (DFT) is employed to explore O2 dissociation and CO2 formation on IrAu bimetallic (BM) surface models. We found that a new reactive path would take place at the BM interface, outperforming the catalytic properties of pure surfaces. Overall, we show here the first attempt to address a correlation between the BM interface and catalytic improvement in the highly active BM system. Our results have major implications for the design of efficient catalysts with a superior synergistic catalytic design in terms of the system composition.