Surface reconstruction as common phenomenon during catalysis complicates the prediction and modeling on catalytic activity of nanoalloy, hence developing a stable structure to be resistant surface restructuring would provide an ideal prototype for substantial reliable mechanism analysis. Herein, single-twinned in inverse AgPdF catalyst is constructed enhance stability formate oxidation reaction...

The introduction of dopant concentrations Pt into supported AuPd nanoparticles, when used in conjunction with an evolved unspecific peroxygenase (UPO) from Agrocybe aegerita (PaDa-I) is demonstrated to offer high efficacy towards the one-pot selective oxidation cyclohexane KA oil (cyclohexanol and cyclohexanone), via in-situ synthesis H2O2. optimised AuPdPt/TiO2/PaDa-I system achieves significa...

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 work, we present and discuss the magnetic properties of relatively low silver content Pd100-xAgx nanoalloys (x = 0, 2, 5, 10) obtained by a cost solvent-assisted mechanochemical synthetic route. Formation Pd–Ag solid solutions was verified X-ray diffraction electron microscopy analyses. Room temperature characterization these indicated paramagnetic response characterized moment lying wi...

We introduce grand and semigrand canonical global optimization approaches using basin-hopping with an acceptance criterion based on the local contribution of each potential energy minimum to the (semi)grand potential. The method is tested using local harmonic vibrational densities of states for atomic clusters as a function of temperature and chemical potential. The predicted global minima swit...

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basi...

Interface atom migration and compositional evolution during the heterostructure nanojoining process under external electrical loadings has been investigated in situ inside a transmission electron microscope with atomic resolution. The results indicate that the migration of oxygen atoms on the contact interface of metal nanorods is a thermal dominated process rather than an electromigration proc...