Charge transfer and hydrogen adsorption in the Pd/Ag bimetallic nano system: an experimental and theoretical DFT cluster approach

Abstract

We aimed to understand the characteristics of bimetallic systems samples with porous and large surface areas. In doing this we studied in particular the surface structure of the Pd/Ag system. Our cluster models were based on high resolution transmission electron microphotographs of samples with defects. For the modelling of our Pd/Ag nano systems, we combined a variety of experimental and theoretical methods, such as: sputtering, acrylamide sol–gel, high resolution transmission electron microscopy, energy dispersive X-ray spectrometry, and density functional theory. This study explores the connection between nanocrystal structure, electron density distribution, and charge transfer. Charge transfer was determined via density difference analysis. Charge density as a function of the orbital radius was calculated. Vertical electron affinity, vertical first ionization potential, and vertical electronegativity of the Pd₁₈ and Ag₂₄ clusters were calculated. In addition, Voronoi, Bader, Becke, Loewdin, Mulliken, NPA, and NBO population analyses were conducted.

GRAPHICAL ABSTRACT

KEYWORDS:

• Palladium
• silver
• nanocrystals
• electronegativity
• charge transfer

Acknowledgments

Financial support provided by PAPIIT-UNAM IN111816; computing time granted on the supercomputer MIZTLI (DGTIC-UNAM).

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by PAPIIT-UNAM: [Grant Number IN111816].