Exploration of Factors Affecting C–H Bond Activation on BN-Supported Single-Atom Catalysts

In this study, we explore key factors influencing the initial C–H bond activation step of propane dehydrogenation on boron nitride-supported single-atom catalysts (SACs) using density functional theory calculations. Transition state energy barrier calculations reveal distinct catalytic activities across different SACs. To explain these variations, the sure independence screening and sparsifying operator algorithm derives interpretable low-dimensional descriptors incorporating one or more of the following key features: electronegativity difference, Bader charge, and work function. These descriptors establish clear correlations between the electronic properties and activation energy, providing a computationally efficient framework for screening and designing high-performance SACs. This work advances the understanding of atomic-scale factors governing the initial C–H bond activation step and offers a foundation for the rational catalyst design for propane dehydrogenation, paving the way for experimental validation and industrial adoption of data-driven catalyst design.