A promising catalytic solution of NO reduction by CO using g-C3N4/TiO2: A DFT study

Role of Interfacial Built-In Electric Field Induced by Fluorine Selective Substitution-Doped g-C3N4 in Photocatalysis of the g-C3N4/TiO2-B(001) Heterostructure: Type-II or Z-Scheme Photocatalytic Mechanism?

“…Our calculated lattice mismatch for lattice parameters a and b of the F@g-C 3 N 4 /TiO 2 -B­(001) heterostructure is −0.14 and −1.76%, respectively, indicating g-C 3 N 4 is under the tiny compressive strain. The lattice mismatches of g-C 3 N 4 /TiO 2 heterostructures in previous studies are among 2.98–9.6%, ,,,, which are larger than our geometry model. It indicates that the tiny compressive strain brought by the formation of the F@g-C 3 N 4 /TiO 2 -B­(001) heterostructure to the F@g-C 3 N 4 monolayer has negligible influence on its electronic properties and would not lead to a spurious electron effect.…”

“…By comparing the photocatalytic processes in F C1 @g-C 3 N 4 /TiO 2 -B­(001) and F N2 @g-C 3 N 4 /TiO 2 -B­(001) heterostructures, the main reason for their different photocatalytic mechanisms is the built-in electric field induced by different directions of the interfacial charge transfer. Experimental and theoretical studies ,,, have shown that the charge transfer direction of two-dimensional g-C 3 N 4 /TiO 2 (anatase, rutile, or TiO 2 -B) heterostructures is that electrons flow from g-C 3 N 4 to the TiO 2 surface. However, we propose a strategy to achieve the reverse charge transfer between g-C 3 N 4 and TiO 2 -B­(001), by replacing the C1 atom with the F atom.…”

“…As an excellent photocatalyst, the g-C 3 N 4 /TiO 2 heterostructure has been widely investigated in two major applications, energy production, that is, hydrogen energy, , and environmental remediation. , The preparation of g-C 3 N 4 /TiO 2 photocatalysts is a promising strategy to improve the separation of photoinduced carriers and photocatalytic performance compared to the individual g-C 3 N 4 and TiO 2 . , The face-to-face contact between g-C 3 N 4 and TiO 2 forms a larger and closer heterostructure, which promotes the effective carrier transfer between them, thus successfully reducing the recombination rate of photoinduced electron–hole pairs . Crake et al , prepared TiO 2 /g-C 3 N 4 composite photocatalysts by using a hydrothermal in-situ growth method.…”

“…The difference between the work function (or Fermi level) of g-C 3 N 4 and TiO 2 is a powerful driving force, promoting the electron flow from g-C 3 N 4 to TiO 2 . Accumulation/depletion of space charge is generated at the g-C 3 N 4 /TiO 2 interface, resulting in a built-in electric field from g-C 3 N 4 toward TiO 2 . ,,, Our recent study reported that the built-in electric field as a driving force accelerated the directional migration and recombination of holes in the valence band maximum (VBM) of g-C 3 N 4 and electrons in the conduction band minimum (CBM) of TiO 2 , while the built-in electric field as an inhibiting force hindered the migration of electrons in the CBM of g-C 3 N 4 and holes in the VBM of TiO 2 . Then, the electrons and holes remained on g-C 3 N 4 and TiO 2 , respectively, to participate in the subsequent redox reaction.…”

Superhydrophobic and Electrochemical Performance of CF2-Modified g-C3N4/Graphene Composite Film Deposited by PECVD

“…It was found that the C-N absorption peaks can be fitted into three peaks, corresponding to C-N (compress), C-N (normal), and C-N (stretching) [44,45], as shown in Figure 6c, which was consistent with the simulation results in Figure 6b. More interestingly, the modified of CF 2 functional groups increased the band gap of g-C 3 N 4 from 0.022 eV to 0.217 eV, and the value of the valence band obtained from the density of state was 1.38 by studying the band gap of FNG film [45,46], which corresponded to the results in Figure 5e. There was a wide band gap on the path from F to Q, which was assigned to CF 2 functional groups.…”