Enhanced Hydrogen Evolution Performance of Carbon Nitride Using Transition Metal and Boron Co‐Dopants

Abstract

Density functional theory calculations are used to study the effect of several metal dopants (M = Ag, Cd, Co, Cu, Fe, Ni, Pt, Sc, Ti, and Zn) and metal–boron co‐dopants on the structure and catalytic property of g‐C3N4 2D monolayer. Using transition metals and boron (TM–B) as co‐dopants not only keeps the 2D structure stability of g‐C3N4 monolayer, but also alters the catalytic performance of the structures. The co‐doping of B in TM (TM = Pt, Zn, Cd, Ti, and Sc)‐doped g‐C3N4 leads to a significant increase in the hydrogen adsorption energy because hydrogen binding site changes from N to C. For TM–B (TM = Fe, Co, and Ni) co‐doped g‐C3N4, the hydrogen adsorption energy has no obvious change since the hydrogen binding site remains on C atom near the doped TM. However, the co‐doping of B in TM‐ (TM = Cu and Ag) doped g‐C3N4 leads to a significant reduction of hydrogen adsorption energy, making them good candidates for hydrogen evolution reaction. This study provides theoretical guidance for the experimental synthesis of TM–B co‐doped g‐C3N4 and paves a way for the design of a widely applicable non‐noble catalyst.

Keywords

• boron-doped g-C3N4
• co-doped structures
• density functional theory
• graphite-like carbon nitride
• hydrogen evolution reactions