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Data-driven stabilization of NiPd nanoalloys: a study using density functional theory and data mining approaches.
Tiago M Souza1, Lucas B Pena1, Juarez L F Da Silva2
1Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, 30421-169 Belo Horizonte, Minas Gerais, Brazil. brenogalvao@gmail.com.
Physical Chemistry Chemical Physics : PCCP
|May 28, 2024
Summary
Green hydrogen production relies on catalysts, but costs are high. This study reveals nickel-palladium nanoalloys form stable core-shell structures, crucial for efficient hydrogen and oxygen evolution reactions.
Area of Science:
- Materials Science
- Catalysis
- Computational Chemistry
Background:
- Green hydrogen is a sustainable fuel alternative, but expensive catalysts hinder its widespread adoption.
- Nickel-palladium (NiPd) nanoalloys show promise for catalyzing hydrogen and oxygen evolution reactions.
- Understanding the nanoscale stability of NiPd alloys is crucial for catalyst development.
Purpose of the Study:
- To investigate the key descriptors governing the energetic stability of NiPd nanoalloys.
- To explore the influence of size and composition on NiPd cluster stability.
- To elucidate the atom-level mechanisms behind NiPd nanoalloy stabilization.
Main Methods:
- Density functional theory (DFT) calculations were employed to study NiPd clusters of varying sizes (n=13, 27, 41) and compositions.
- Data mining algorithms (k-means, t-SNE) and genetic algorithms were used for configuration generation and selection.
- Spearman correlation analysis identified critical physical-chemical descriptors influencing stability.
Main Results:
- Core-shell formation, with nickel at the core and palladium at the surface, significantly stabilizes NiPd nanoalloys.
- NiPd clusters adopt an icosahedral-fragment configuration, unlike the fcc structure of pure palladium.
- Palladium surface coverage increases with palladium content, leading to a complete palladium shell and enhanced stability.
Conclusions:
- Core-shell structure and specific bonding (fewer Pd-Pd bonds, higher Ni coordination) are key to NiPd nanoalloy stability.
- This understanding can guide the design of more efficient and cost-effective catalysts for green hydrogen production.
- The study provides atom-level insights into the structure-stability relationships of bimetallic nanoalloys.
