Year: 2025
Type: article
Abstract: . The model revealed important and easily accessible (tabulated) thermodynamic stability features that drive metal aggregation in SAAs, such as the bulk cohesive energy of the metal considering the exposed coordination environment on the surface, the charge transfer represented by the difference in electron affinities of metals and the radii of the metals describing strain effects. Additional incorporated features include adsorbate properties, such as the binding energy of the ligand on a single atom considering the coordination environment of the adsorbate. Through our study, we have revealed that stable SAAs are formed in Ni-, Pd-, Pt-based SAAs in the presence of ligands, while Ag-, Au-, Cu- doped with Ni-, Pd-, Pt- lead to aggregation. Finally, we tested our model against several experimental studies and demonstrated its robustness in predicting the formation of SAAs, enabling rapid screening across the vast materials space of SAAs. Additionally, we suggest criteria for stabilization of SAAs, guiding experimental efforts. Overall, our study advances the understanding of thermodynamic stability of colloidal SAAs, paving the way for rational SAA design.
Source: Nanoscale
DOI: 10.1039/d4nr04202f
Authors: Maya Salem, Giannis Mpourmpakis
Institution: University of Pittsburgh
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Awards: G1370689234, G1631180863, G3025648356, G3037134420, CAREER: Designing synthesizable, ligand-protected bimetallic nanoparticles and modernizing engineering curriculum through computational nanoscience, G397028513, G5044799854, G5070475844, G5070620238, G507635664, MRI: Acquisition of Cutting-Edge GPU and MPI Nodes for the Interdisciplinary Pitt Center for Research Computing, G6671297155, XSEDE: eXtreme Science and Engineering Discovery Environment
OpenAlex ID: W4406303319