Tunable electronic structure and excellent catalytic properties of transition-metal-doped BeN4 monolayer

Abstract

The electronic properties and OER catalytic activity of pristine BeN₄ monolayers and single-transition-metal-doped BeN₄ monolayers (TM@BeN₄) were systematically investigated using density functional theory. Among all the types of TM@BeN₄ analyzed, Fe@BeN₄ 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@BeN₄ can be further enhanced by applying biaxial strain and designing X-Fe@BeN₄ (X = B, C, O, P, S) catalysts.