Alloying palladium (Pd) with other transition metals at the nanoscale has become an important pathway for preparation of low-cost, highly active and stable catalysts. However, the lack of understanding of how the alloying phase state, chemical composition and atomic-scale structure of the alloys at the nanoscale influence their catalytic activity impedes the rational design of Pd-nanoalloy cata...

Platinum alloyed with transition metals at various compositions exhibits an enhanced catalytic activity for reactions involving oxygen activation, but little is known about the significance of oxophilicity that may play a role in maneuvering surface oxygenated species through the alloyed transition metal sites. Fundamental questions for sustainable high catalytic activity involve whether the ox...

For oxygen reduction reaction (ORR) over alloy electrocatalysts, the understanding of how the atomic arrangement of the metal species in the nanocatalysts is responsible for the catalytic enhancement is challenging for achieving better design and tailoring of nanoalloy catalysts. This paper reports results of an investigation of the atomic structures and the electrocatalytic activities of terna...

A key challenge to the exploration of electrochemical energy conversion and storage is the ability to engineer the catalyst with low cost, high activity and high stability. Existing catalysts often contain a high percentage of noble metals such as Pt and Pd. One important approach to this challenge involves alloying noble metals with other transition metals in the form of a nanoalloy, which pro...

A simple unified model is used to study the variation in Debye temperature monometallic and bimetallic nanoalloys. In present study, a systematic investigation of done analyze impact size, shape, composition dimension It found that nanoalloys decreases with decrease size nanoalloy. Moreover, for same composition, varies too. nanofilms more than nanowires nanoparticles. also vary shape nanoalloy...

The structures of PtNix nanoalloy particles were modified through thermal annealing in different atmospheres. The evolution of surface structures was uncovered by advanced transmission electron microscopy, and the structure-function correlation in methanol electro-oxidation was probed. It provided new insights into the design and synthesis of highly efficient electrocatalysts.

In this study the operations of melting of Au15Ag40 nanoalloy have been studied using the molecular dynamic simulations through the Gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. The melting characteristics are determined by the analysis of variations in the potential energy. The calculations indicate that the melting of Au15Ag...

in this study the operations of melting of au15ag40 nanoalloy have been studied using the molecular dynamic simulations through the gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. the melting characteristics are determined by the analysis of variations in the potential energy. the calculations indicate that the melting of au15ag...

Understanding of the atomic-scale structure is essential for exploiting the unique catalytic properties of any nanoalloy catalyst. This report describes novel findings of an investigation of the nanoscale alloying of gold−copper (AuCu) nanoparticles and its impact on the surface catalytic functions. Two pathways have been explored for the formation of AuCu nanoparticles of different composition...

Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic nanoalloys. We show that dramatic geometry change between the reaction intermediates can lead to very high energy barriers and thus be prohibitive for the whole proce...