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Machine learning-enabled exploration of the electrochemical stability of real-scale metallic nanoparticles.

ABSTRACT: Surface Pourbaix diagrams are critical to understanding the stability of nanomaterials in electrochemical environments. Their construction based on density functional theory is, however, prohibitively expensive for real-scale systems, such as several nanometer-size nanoparticles (NPs). Herein, with the aim of accelerating the accurate prediction of adsorption energies, we developed a bond-type embedded crystal graph convolutional neural network (BE-CGCNN) model in which four bonding types were treated differently. Owing to the enhanced accuracy of the bond-type embedding approach, we demonstrate the construction of reliable Pourbaix diagrams for very large-size NPs involving up to 6525 atoms (approximately 4.8 nm in diameter), which enables the exploration of electrochemical stability over various NP sizes and shapes. BE-CGCNN-based Pourbaix diagrams well reproduce the experimental observations with increasing NP size. This work suggests a method for accelerated Pourbaix diagram construction for real-scale and arbitrarily shaped NPs, which would significantly open up an avenue for electrochemical stability studies.

SUBMITTER: Bang K

PROVIDER: S-EPMC10213026 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature

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Machine learning-enabled exploration of the electrochemical stability of real-scale metallic nanoparticles.

Bang Kihoon K Hong Doosun D Park Youngtae Y Kim Donghun D Han Sang Soo SS Lee Hyuck Mo HM

Nature communications 20230525 1

Surface Pourbaix diagrams are critical to understanding the stability of nanomaterials in electrochemical environments. Their construction based on density functional theory is, however, prohibitively expensive for real-scale systems, such as several nanometer-size nanoparticles (NPs). Herein, with the aim of accelerating the accurate prediction of adsorption energies, we developed a bond-type embedded crystal graph convolutional neural network (BE-CGCNN) model in which four bonding types were t ...[more]

PMID: 37230963

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Dataset Information

Machine learning-enabled exploration of the electrochemical stability of real-scale metallic nanoparticles.

Publications

Machine learning-enabled exploration of the electrochemical stability of real-scale metallic nanoparticles.

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