Adjustable electronic performances and redox ability of a g-C3N4 monolayer by adsorbing nonmetal solute ions: a first principles study. Issue 38 (15th September 2016)

• Record Type: Journal Article
• Authors: Lu, S.; Chen, Z. W.; Li, C.; Li, H. H.; Zhao, Y. F.; Gong, Y. Y.; Niu, L. Y.; Liu, X. J.; Wang, T.; Sun, C. Q.
• Is Part Of: Journal of materials chemistry. Volume 4:Issue 38(2016)
• Page Start: 14827
• Page End: 14838
• Publication Date: 2016-09-15
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c6ta06628c
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : During the process of hydrogen generation via photocatalytic water splitting, solute ions may be adsorbed on the surface of the graphitic carbon nitride (g-C3 N4 ) monolayer, modifying its electronic and optical performances, as well as its redox ability due to chemical bond relaxation. Abstract : During the process of hydrogen generation via photocatalytic water splitting, solute ions may be adsorbed on the surface of the graphitic carbon nitride (g-C3 N4 ) monolayer, modifying its electronic and optical performances, as well as its redox ability due to chemical bond relaxation. With the aid of first principles calculations, we investigated the properties of a g-C3 N4 monolayer with a series of nonmetal (NM) ions adsorbed on its surface. The obtained results revealed that the adsorbed solute ions can form NM–N or NM–C bonds with the g-C3 N4 monolayer and result in bond relaxation, altering the valence band maximum and conduction band minimum synchronously. The small coverage rate of Br, Cl and I ions enhances the redox ability of g-C3 N4 synchronously, while the adsorption of the other solute ions enhances the oxidizability and weakens the reducibility. In addition, the adsorption of solute ions can alter the active sites by impacting the distribution of the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Therefore, we can adjust the electronic, optical performances and redox ability of a g-C3 N4 monolayer by selecting the suitable type and quantity of solute ions, e.g., the photocatalytic efficiency of g-C3 N4 can be enhanced by H ions plus B, N, Si, O, P and As ions with high coverage rates plus halogen ions with low coverage rates while it is suppressed by C, S, Se and Te ions.