Machine-Learning-Assisted Discovery of Mechanosynthesized Lead-Free Metal Halide Perovskites for the Oxidative Photocatalytic Cleavage of Alkenes.

ABSTRACT: Lead-free metal halide perovskites can potentially be air- and water-stable photocatalysts for organic synthesis, but there are limited studies on them for this application. Separately, machine learning (ML), a critical subfield of artificial intelligence, has played a pivotal role in identifying correlations and formulating predictions based on extensive datasets. Herein, an iterative workflow by incorporating high-throughput experimental data with ML to discover new lead-free metal halide perovskite photocatalysts for the aerobic oxidation of styrene is described. Through six rounds of ML optimization guided by SHapley Additive exPlanations (SHAP) analysis, BA₂CsAg_0.95Na_0.05BiBr₇ as a photocatalyst that afforded an 80% yield of benzoic acid und

SUBMITTER: Xiao Y 

PROVIDER: S-EPMC11304309 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature