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- Title
Modification Mechanism and Method in Doping Co Atom Intog-C<sub>3</sub>N<sub>4</sub> Based on the First Principle Calculation.
- Authors
Hou, LiLi; Liu, Ran; Fan, YiHang; Hao, ZhaoPeng
- Abstract
Using a photocatalyst to convert solar energy into energy that can be used directly is a research direction in renewable clean energy. At present, in the field of photocatalysis, g-C3N4 is an important energy material for hydrogen and oxygen production by hydrolyzing. To further improve the photocatalysis effect of g-C3N4, chemical doping modification is an efficient improvement method. The Co element, due to its unique d-state, has played an outstanding role in changing the photocatalytic performance of graphitic carbon nitride (g-C3N4), but its doping position and modification contribution are still unclear. In this article, CASTEP first principle software is used to calculate the N position in g-C3N4 substituted by Co atom. By analyzing the density of states of Co atom, C atom and N atom in each doping position, it is found that the band gap in Co2 doping position decreases the most and the structure is the most stable, which can effectively prevent the recombination of photo-generated carriers and improve the photocatalytic performance better. The relationship between the solar absorption of Co2-g-C3N4 and the distance between the electron center and hole center has been explained from the point of view of electron hole distribution. The present study can provide a new idea for the optimization and design of advanced energy materials.
- Subjects
NITRIDES; DOPING agents (Chemistry); ATOMS; ELECTRON distribution; CLEAN energy; BAND gaps; PHOTOCATALYSIS
- Publication
JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2023, Vol 75, Issue 9, p3788
- ISSN
1047-4838
- Publication type
Article
- DOI
10.1007/s11837-023-05959-4