About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
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Computational Thermodynamics and Kinetics
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Presentation Title |
Ab-initio Insights into the Impact of the Wet-synthesis Conditions on the Structure and Composition of Metal Nano-aerogels |
Author(s) |
Mira Todorova, Su-Hyun Yoo, Poulami Chakraborty, Tilmann Hickel, Se-Ho Kim, Baptiste Gault, Joerg Neugebauer |
On-Site Speaker (Planned) |
Mira Todorova |
Abstract Scope |
Metal nano-aerogels are a class of materials that combine high surface area, high structural stability, and superior catalytic activity towards a variety of chemical reactions. Their performance sensitively depends on their sub-nanoscale structure and the impurity distribution within the particles. Understanding how synthesis conditions affect the impurity integration and distribution opens routes to targeted design of aerogels with desired properties.
Combining density functional theory calculations with thermodynamic considerations, we discuss how variations in the synthesis conditions impacts Pd nano-aerogels synthesized from a K2PdCl4 precursor and different concentrations of a NaBH4 reductant. We find that a delicate balance between thermodynamic and kinetic effects determines the concentration of Na and K impurities in the grain boundaries of the synthesized Pd nano-particles.
Se-Ho Kim et al., submitted |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Characterization, |