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Structure and activity of supported bimetallic NiPd nanoparticles: influence of preparation method on CO 2 reduction

Here, bimetallic Ni-Pd and monometallic reference catalysts were prepared by decomposing organometallic precursors, Ni(cod) 2 and Pd 2 (dba) 3 , leading to nanoparticles with sizes ranging from 3 to 6 nm. Two different synthesis procedures were followed: i) solution synthesis using capping ligand (hexadecylamine) followed by impregnation of pre-formed nanoparticles on SiO 2 , called Sol-immobilization (SI); and 2) direct precursor decomposition onto SiO 2 , without stabilizer, called Direct Decomposition (DD). Samples prepared by SI procedure are alloyed bimetallic nanoparticles, whereas samples obtained by DD one show phase segregation. Interestingly, DD samples show better activity for CO 2 hydrogenation into CO (reverse water-gas shift reaction - RWGS) than SI ones. The best compromise between activity for CO 2 activation (at lower temperature) and CO selectivity was achieved with Ni DD and NiPd DD catalysts. Moreover, the addition of palladium increased the concentration of surface undercoordinated sites, which chemisorb CO weakly, thus improving activity and selectivity, in opposition to other samples that chemisorb CO strongly, in multiband configuration. In the presence of Pd, different decomposition rates drive the formation of smaller and more active Ni clusters. The knowledge acquired here on the influence of synthesis conditions on the catalytic properties of Ni-Pd catalysts should guide us to better catalysts for CO 2 transformations into valuable products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Materials Data on NiPd by Materials Project

PdNi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Pd and six Ni atoms to form distorted PdNi6Pd6 cuboctahedra that share corners with twelve PdNi6Pd6 cuboctahedra, edges with twelve PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent PdNi6Pd6 cuboctahedra, and faces with twelve NiNi6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.70 Å. All Pd–Ni bond lengths are 2.64 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Ni atoms to form distorted PdNi6Pd10 cuboctahedra that share corners with ten NiNi6Pd6 cuboctahedra, corners with twelve PdNi6Pd6 cuboctahedra, edges with eight NiNi6Pd6 cuboctahedra, edges with sixteen PdNi6Pd6 cuboctahedra, faces with sixteen equivalent PdNi6Pd10 cuboctahedra, and faces with eighteen NiNi6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.70–5.40 Å. All Pd–Ni bond lengths are 2.64 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with twelve NiNi6Pd6 cuboctahedra, edges with twelve equivalent PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with twelve equivalent PdNi6Pd6 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å. In the second Ni site, Ni is bonded to six Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with five equivalent PdNi6Pd10 cuboctahedra, corners with twelve NiNi6Pd6 cuboctahedra, edges with ten PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with fifteen PdNi6Pd6 cuboctahedra. All Ni–Pd bond lengths are 2.64 Å. All Ni–Ni bond lengths are 2.70 Å. In the third Ni site, Ni is bonded to six Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with five equivalent PdNi6Pd10 cuboctahedra, corners with twelve NiNi6Pd6 cuboctahedra, edges with ten PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with fifteen PdNi6Pd6 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗

Surface Composition of NiPd Alloys

Surface segregation in Ni-Pd alloys has been studied using the BFS method for alloys. Not only does the method predict an oscillatory segregation profile but it also indicates that the number of Pd-enriched surface planes can vary as a function of orientation. The segregation profiles were computed as a function of temperature, crystal face, and composition. Pd enrichment of the first layer is observed in (111) and (100) surfaces, and enrichment of the top two layers occurs for (110) surfaces. In all cases, the segregation profile shows oscillations that are actually related to weak ordering tendencies in the bulk. An atom-by-atom analysis was performed to identify the competing mechanisms leading to the observed surface behaviors. Large-scale atomistic simulations were also performed to investigate the temperature dependence of the segregation profiles as well as for analysis of the bulk structures. Finally, the observed surface behaviors are discussed in relation to the bulk phase structure of Ni-Pd alloys, which exhibit a tendency to weakly order.

Noebe, Ronald D.↗