Tunable electronic structure and excellent catalytic properties of transition-metal-doped BeN monolayer.

The electronic properties and OER catalytic activity of pristine BeN monolayers and single-transition-metal-doped BeN monolayers (TM@BeN) were systematically investigated using density functional theory. Among all the types of TM@BeN analyzed, Fe@BeN was determined to exhibit the best OER activity, with an overpotential of 0.33 V, and to display excellent metallic conductivity.