Atomistic Modeling of Multishell Onion-Ring Bimetallic Nanowires and Clusters

Abstract

We predict by using atomistic simulations that there exists a new kind of multishell onion-ring structures of bimetallic nanowires and clusters for three systems (A/B ) Pd/Pt, Ag/Au, and Ag/Pd). In the structures of multishell onion-ring bimetallic nanowires and clusters, A atoms and B atoms occupy alternately the layers of the nanowires and clusters, thus forming the onion-ring morphology. The simulation results show that the multishell onion-ring structures can be found for the bimetallic nanowires and clusters at 100, 300, and 500 K. In summary, this investigation suggests a new possible morphology for the bimetallic systems at the nanoscale level, and the morphology can be tailored by controlling composition and atomic ordering of two metals. It is expected that the multishell onion-ring structure for bimetallic nanowires and clusters may provide potential applications for the design of catalytic and optical materials.

DFT study of the structure, chemical ordering and molecular adsorption of Pd–Ir nanoalloys

“…Binary nanoalloys present increasing structural complexity compared with unary nanoclusters because the two components can have variable compositions and exhibit various chemical ordering patterns. 14 For example, there are ordered, Janus, ballcup, core-shell, sandwich structures and so on in nanoalloys, 34 some structures are shown in Fig. 2.…”

Super effective Zn-Fe-doped TiO2nanofibers as photocatalyst for ammonia borane hydrolysis

“…The tested catalysts for AB hydrolysis have mainly included nanoparticles (NPs) of noble metals Rh, Ir, Ru, and Pt (Basu et al , 2009, Chandra andXu, 2007). Due to the cost aspect of utilizing the rare metals as catalysts, the researchers turned out to exploit the non-precious metals to produce new class of materials having a catalytic activity matches or surpasses that of the rare metals (Cheng et al , 2008, Guo et al , 2009, Jeon et al , 2011 A c c e p t e d M a n u s c r i p t 4 In the aqueous solutions, low chemical stability is the main problem forcing the pristine nonprecious metals nanoparticles catalyst. Compared to metals, it is know that metal oxides posses better stability.…”

Surface Segregation and Chemical Ordering Patterns of Ag–Pd Nanoalloys: Energetic Factors, Nanoscale Effects, and Catalytic Implication

“…Force field studies on the Ag-Pd nanosystem concentrated on the structural evolution of nanoclusters during melting, coalescence, and deposition growth. [43][44][45][46] The surface segregation and chemical ordering patterns of Ag-Pd NAs with different NPs sizes, compositions, and temperatures have yet to be comprehensively investigated.…”