First-principles study on the regulation mechanism of B doping on the photocatalytic performance of Monolayer g-C3N4
Photocatalytic technology is driven by solar energy and has a very broad application prospect in the fields of environmental governance and hydrogen energy preparation.g-C3N4 is a promising green photocatalyst,but its limited visible light response range and wide energy gap limit the further improvement of its photocata-lytic performance.Non-metallic element doping is an effective method to improve the photocatalytic activity of g-C3N4.In this paper,the influence mechanism of B element doping on the photocatalytic activity of g-C3N4 was studied by first-principles calculation,and the electronic structure and optical properties before and after doping were investigated.The results show that the H site on the g-C3N4(001)surface is the most stable site for B at-om doping,and the doping energy is-7.81 eV.The addition of B element reduced the energy gap of g-C3N4(001)surface from 1.468 eV to 0.732 eV,and the work function decreased from 4.055 eV to 3.108 eV and im-proved the reactivity of surface C atoms,so that the photocatalytic activity of g-C3N4(001)surface was effec-tively improved.The study of optical properties shows that the addition of B element makes the g-C3N4(001)surface have an obvious"red shift"phenomenon,which improves the light response ability of the surface and obtains higher photocatalytic ability.
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