Insights into the electrochemical catalytic mechanism of atomically dispersed metal on h-BCN monolayer.

Exploiting efficient and inexpensive electrocatalysts for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is of great significance for the rapid development of renewable energy technologies. The embedding of single-atom metals into two-dimensional (2D) carbon-based materials as electrocatalysts for fuel cells and metal-air batteries have become a major research focus. Herein, the catalytic properties of the ORR and OER of partial metal atoms embedded in a two-dimensional h-BCN monolayer were systematically investigated on thermodynamic and kinetic scales using density functional theory calculations.