Charge Transfer in the Palladium Based Bi-Metallic Nano-Systems PdAg, PdPt and PdAu*

In this work, we aimed to understand the characteristics of non-ideal bi-metallic systems, samples with porous and large surface areas. In doing this we studied in particular, silver-palladium, platinum-palladium and gold-palladium nano surfaces. For that, a variety of experimental methods including sputtering, sol-gel, high resolution transmission electron microscopy and energy dispersive x-ray spectrometry have been combined with density functional theory, for the preparation, characterization and modelling of palladium, silver, platinum, gold, palladium-silver, palladium-platinum and palladium-gold nano systems.
This study explores the connection between structure, electron density distribution, and charge transfer. We think that our prepared samples might share more similarities with the industrial catalysts. Charge transfer was determined via density difference analysis, and in addition, NBO and natural population analysis are also reported. For the palladium silver system, our density difference analysis shows a large charge transfer from the silver plane to the palladium plane and to the interface between the planes.