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

The electronic properties and OER catalytic activity of pristine BeN 4 monolayers and single-transition-metal-doped BeN 4 monolayers (TM@BeN 4 ) were systematically investigated using density functional theory. Among all the types of TM@BeN 4 analyzed, Fe@BeN 4 was determined to exhibit the best OER activity, with an overpotential of 0.33 V, and to display excellent metallic conductivity. Besides, the OER catalytic activity of Fe@BeN 4 can be further enhanced by applying biaxial strain and designing X-Fe@BeN 4 (X = B, C, O, P, S) catalysts. Fe@BeN 4 exhibits good metallic conductivity and excellent OER activity. Biaxial strain and co-doping can further enhance the catalytic activity of Fe@BeN 4 .