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

SUBMITTER: Bang K 

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

REPOSITORIES: biostudies-literature