Density functional theory (DFT)-based calculations were carried out to predict the geometry, energy and electronic structures of the small bimetallic AumPtn (2 ≤m + n≤ 4) clusters deposited on a single-wall (5,5)-carbon nanotube (CNT). The chemical reactivity of these supported bimetallic clusters towards O2 reduction reaction was also considered. The calculations indicate that Au atoms tend to...

An extensive study of the adsorption of small Ptn (n = 1−8) and bimetallic Pt2Aum (m = 1−5) clusters on the partially reduced rutile (110) TiO2 surface has been performed via total energy pseudopotential calculations based on density functional theory. Structures, energetics, and electronic properties of adsorbed Ptn and Pt2Aum clusters have been determined. The surface oxygen vacancy site has ...

A family of supported bimetallic samples was prepared by the reactions of Rh(C2H4)(acac) (acac = acetylacetonate) and Os3(CO)12 with MgO. The samples were characterized by infrared and extended X-ray absorption fine structure spectroscopies, before and after various treatments with hydrogen at temperatures up to 393 K. The spectra identify the following combinations of supported species: (a) [O...

Bimetallic iron-aluminum (Fe/Al) particles were synthesized and tested for their reactivity toward carbon tetrachloride using batch reactors and a flow-through column at near neutral pH. Preparation of bimetallic Fe/Al particles was conducted under acidic conditions under which iron was readily deposited onto the aluminum surface. The SEM image showed clusters of iron on the aluminum surface at...

Classical molecular dynamics simulation is used for structural thermodynamic and dynamic analysis of Au-Pd bimetallic clusters. It is observed that the Pd-core/Au-shell structure is the most stable, and can be formed through annealing of other structures such as Au-core/Pd-shell, eutecticlike, or solid solution. Depending on the starting temperature and initial composition, three-layer icosahed...

The chemical composition of core-shell nanoparticle clusters have been determined through principal component analysis (PCA) and independent component analysis (ICA) of an energy-dispersive X-ray (EDX) spectrum image (SI) acquired in a scanning transmission electron microscope (STEM). The method blindly decomposes the SI into three components, which are found to accurately represent the isolate...

We use density functional theory (DFT) to study CO-adsorption-induced Pd surface segregation in Au/Pd bimetallic surfaces, dynamics of Pd−Au swapping, effect of defects on the swapping rate, CO-induced Pd clustering, and the reaction mechanism of CO oxidation. The strong COphilic nature of Pd atoms supplies a driving force for the preferential surface segregation of Pd atoms and Pd cluster form...

We studied the structure of bimetallic clusters with 55 atoms having the basic geometry of a Mackay icosahedron. The energy of the clusters is calculated as a sum of pairwise Morse functions, which is a purely covalent term, plus the electrostatic energy of screened atomic charges obtained through the electronegativity equalization (EE) method. The parameters De, Re, and ae of the Morse functio...