Enhanced Hydrogen Evolution Performance of Carbon Nitride Using Transition Metal and Boron Co‐Dopants
Ardeshir Baktash, Yuan Fang, Mu Xiao, Michelle A. Hunter, Qinghong Yuan, Lianzhou Wang
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‐C 3 N 4 2D monolayer. Using transition metals and boron (TM–B) as co‐dopants not only keeps the 2D structure stability of g‐C 3 N 4 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‐C 3 N 4 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‐C 3 N 4 , 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‐C 3 N 4 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‐C 3 N 4 and paves a way for the design of a widely applicable non‐noble catalyst.