掺杂剂
单层
材料科学
氮化硼
硼
过渡金属
氢
结合能
吸附
化学吸附
金属
无机化学
纳米技术
冶金
物理化学
兴奋剂
化学
光电子学
催化作用
有机化学
原子物理学
物理
作者
Ardeshir Baktash,Yuan Fang,Mu Xiao,Michelle A. Hunter,Qinghong Yuan,Lianzhou Wang
标识
DOI:10.1002/sstr.202200264
摘要
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.
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