A density functional study on the reactivity enhancement induced by gold in IrAu nanoalloys

Abstract

The effects of chemical ordering on the stability and chemical reactivity on IrAu NAs of different sizes (8, 27, 48 and 64 total atoms) and compositions are studied using DFT calculations.

Bimetallic Synergy on Iridium–Gold Catalysts for the CO Oxidation Reaction

“…Experimental and theoretical studies agree that for Ir−Au nanoparticle segregation is energetically favored over mixing. 39,40,55,56 It was also found that these bimetallic nanoparticles exhibit a surface structure that is much closer to (100) than to (111) surfaces. 39 In order to emulate the structure of these nanoparticles, we focus our study on Ir, Au, and Ir−Au (100) surfaces.…”

“…39,40,55,56 It was also found that these bimetallic nanoparticles exhibit a surface structure that is much closer to (100) than to (111) surfaces. 39 In order to emulate the structure of these nanoparticles, we focus our study on Ir, Au, and Ir−Au (100) surfaces. All of them were modeled with four-layer slabs periodic along the x and y axes.…”

“…In order to prevent NP sintering, various studies have focused on the effect of adding a second metal to the Au NPs. Interestingly enough, in some cases, this not only inhibited sintering but also improved the catalytic performance and selectivity with respect to the isolated counterparts. , One of the most successful combinations in terms of catalytic performance is the Ir–Au nanoalloy. − In fact, Ir surfaces have proven to be excellent catalysts for O 2 dissociation. , …”