Synthesis, X-ray Absorption Spectroscopy Characterization, and Density Functional Theory Calculations and Simulations of Some Silver Nanoclusters

Abstract

Silver nanoclusters (NCs) typically demonstrate better catalytic properties than bulk systems. X-ray absorption spectroscopy (XAS) and density functional theory (DFT) are two powerful tools for analyzing Ag NCs. In this thesis, XAS and DFT were jointly employed to investigate zeolite- and thiolate (SR)-protected Ag NCs.

XAS analysis on zeolite-encapsulated AgPd NCs revealed the successful synthesis and unique bonding properties of nanoalloys. DFT modelling of representative AgPd NCs further demonstrated the sensitivity of their properties to dopant location. Doping SR-protected Ag NCs with gold and platinum were found to enhance their stability and reactivity. A new XAS simulation method for bulk Ag using DFT was also presented that could guide future Ag NC studies.

The unique bonding properties of Ag NCs obtained herein from the joint use of XAS and DFT can offer new opportunities for their in-depth analysis. These results can help with the rational design of new Ag-based catalysts.