Unraveling the Activity and Mechanism of TM@g-C₄N₃ Electrocatalysts in the Oxygen Reduction Reaction

Abstract

In this work, a high-throughput screening strategy and density functional theory (DFT) are jointly employed to identify highperformance TM@g-C 4 N 3 (TM = 3d, 4d, 5d transition metals) singleatom catalysts (SACs) for the oxygen reduction reaction (ORR). Comprehensive studies demonstrated that Cu@, Zn@, and Ag@g-C 4 N 3 show high ORR catalytic activities under both acidic and alkaline conditions with favorable overpotentials (η ORR

Zinc-doped C4N3/BiOBr S-scheme heterostructured hollow spheres for efficient photocatalytic degradation of tetracycline

“…It also plays a key role in exfoliating the stacked layers of g-C 3 N 4 and enhancing the response to light. Deng et al 20 conducted a comprehensive electronic structure analysis through density functional theory (DFT), indicating that the Zn atoms can coordinate with the abundant nitrogen ligands near the vacancies in C 4 N 3 and showing excellent catalytic activity.…”