- Artificial Photosynthesis
- Catalysis: Reactivity & Structure
- Electrochemical Energy Storage
- Electron- and Photo-Induced Processes for Molecular Energy Conversion
- Neutrino and Nuclear Chemistry
- Surface Electrochemistry and Electrocatalysis
- Catalysis for Alternative Fuels Production
- Nanostructured Interfaces for Catalysis
- Structure and Dynamics of Applied Nanomaterials
Structure and Dynamics of Applied Nanomaterials
A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles
In this study, we present a framework for characterizing the structural and thermal properties of small nanoparticle catalysts by combining precise synthesis, extended X-ray absorption fine structure (EXAFS) spectroscopy, and density functional theory (DFT) calculations. We demonstrate the capability of this approach by characterizing the atomic structure and vibrational dynamics of Au147.
With the combination of EXAFS spectroscopy and DFT, the synthesized Au147 nanoparticles are determined to have an icosahedral structure. A decrease in the Einstein temperature of the Au147 particles compared to their bulk value was observed and interpreted in terms of softer vibration modes of surface bonds.
D. Zhiyao, Y. Li, J. Timoshenko, S. T. Chill, R. M. Anderson, D. F. Yancey, A. I. Frenkel, R. M. Crooks, and G. Henkelman. "A combined theoretical and experimental EXAFS study of the structure and dynamics of Au 147 nanoparticles." Catalysis Science & Technology (2016). DOI: 10.1039/C6CY00559D