The global optimisation of small bimetallic PdCo binary nanoalloys are systematically investigated using the Birmingham Cluster Genetic Algorithm (BCGA). The effect of size and composition on the structures, stability, magnetic and electronic properties including the binding energies, second finite difference energies and mixing energies of Pd-Co binary nanoalloys are discussed. A detailed anal...

The hydrogen sorption properties of oxide-supported Ir-Pd nanoalloys have been determined for the first time, and correlated with their catalytic behavior. The addition of Ir to Pd suppresses hydride formation and leads to improved catalytic performances with respect to pure metals in the preferential oxidation of CO in H2 excess (PROX).

This review provides an overview of the recently reported gold-based nanoalloys, focusing on their general synthetic methods and potential catalytic applications.

Abstract Owing to the excellent catalytic properties of Ag–Au binary nanoalloys, nanostructured Ag–Au, such as nanoparticles and nanopillars, has been under intense investigation. To achieve high accuracy in molecular simulations surface must be modeled with first-principles precision. In this work, we constructed a generalizable machine learning interatomic potential for nanoalloys based on de...

The incorporation of P into Pt–Co nanoalloys is used to regulate the electron density around Pt for high-efficiency methanol electrooxidation.

Abstract The structural stability of nanoalloys is a challenging research subject due to the complexity size, shape, composition, and chemical ordering. genetic algorithm popular global optimization method that can efficiently search for ground-state nanoalloy structure. However, suffers from three significant limitations: efficiency accuracy energy evaluator algorithm’s efficiency. Here we des...

Bimetallic nanoalloys have been shown to have tunable chemical and physical properties by varying the composition, atomic ordering and size of clusters [1]. In fact, the surface structure, composition and segregation properties [2,3] of nanoalloys are crucial in determining chemical reactivity and activity [4,5]. A core-shell structure results from the chemical ordering of an atom forming a she...

In situ X-ray diffraction measurements reveal that the transformation of a AuCu nanoalloy from a face-centered-cubic to an L10 structure is accelerated under a hydrogen atmosphere. The structural transformation rate for the AuCu nanoalloy under hydrogen above 433 K was found to be 100 times faster than that in a vacuum, which is the first quantitative observation of hydrogen-induced ordering of...