Internal electric field drives barrier-free singlet oxygen generation on metal-free carbon for dual environmental-organic synthesis applications

A metal-free carbon catalyst co-doped with boron and silicon (2B-BCSi) is designed and synthesized in this work. Its custom-engineered internal electric field achieves the barrier-free and selective generation of singlet oxygen ( 1 O 2 ). Guided by theoretical analysis and density functional theory (DFT) calculations, low‑electronegativity heteroatoms were incorporated into the carbon scaffold to an adjacent electric‑field configuration (B δ+ -C-Si δ+ ). By generating an internal electric field-induced molecular tension and leveraging boron-moderated charge transfer, the system circumvents the adsorption constraints of terminal oxygen that limits traditional approaches. Thereby, it facilitates 1 O 2 production from PMS via a novel barrier-free pathway, resulting in unprecedented selectivity for 1 O 2 (>93.6 %). This system demonstrates significant advantages in electron-rich pollutant degradation (0.437 min −1 ) and organic synthesis (242.8 mg h −1 L −1 ), establishing an electric-field engineering paradigm for precise ROS control while providing dual-path solutions for environmental remediation and value-added chemical production.