Unveiling the complex configurational landscape of the intralayer cavities in a crystalline carbon nitride

Abstract

The in-depth understanding of the reported photoelectrochemical properties of the layered carbon nitride, poly(triazine imide)/LiCl (PTI/LiCl), has been limited by the apparent disorder of the Li/H atoms within its framework....

Monolayer Molecular Functionalization Enabled by Acid–Base Interaction for High-Performance Photochemical CO2 Reduction

“…This result is indicative of the critical role of the −COOH groups in rendering the high performance of the CN x /CoPc-COOH photocatalyst. Replacing CN x with m-CN x or a crystalline CN x (Figure S7 and SI 1.f) also significantly lowers the photocatalytic reaction rate (Figure c and Table S2), suggesting that the exact structure of the CN x light absorber also plays a crucial role in the photochemical CO 2 reduction reaction, likely by impacting the charge carrier generation, separation, and transfer processes.…”

On the non-bonding valence band and the electronic properties of poly(triazine imide), a graphitic carbon nitride

“…Excess lithium isoelectronically replaces some of the hydrogen atoms at the imide bonds. [25] Overall, we obtain a composition of [(C3.0N3.0)2(N1.0H1-xLix)3•Li1.2Br1.2, x=0.2] for PTI-LiBr (theoretical C6H3N9LiBr). Electron energy loss spectra (EELS) confirm the presence of carbon, nitrogen, lithium, and bromine in PTI-LiBr.…”

“…Overall, results of the macroscopic and microscopic composition analysis reflect a high material purity. The unit-cell of PTI-LiBr has been described in great detail, [18,25,26] and it serves as point of reference for the structure refinement and solution of PTI-IF. We obtained a unit-cell for PTI-IF using powder X-ray diffraction (PXRD) (Figure 1, a), convergent beam electron diffraction (CBED) (Figure 1, d), and structural optimization by density functional theory (DFT) (Figure 1, b).…”

On the non-bonding valence band and the electronic properties of poly(triazine imide), a graphitic carbon nitride

“…Excess lithium isoelectronically replaces some of the hydrogen atoms at the imide bonds. 25 Overall, we obtain a composition of [(C 3.0 N 3.0 ) 2 (N 1.0 H 1−x Li x ) 3 $Li 1.2 Br 1.2 , x = 0.2] for PTI-LiBr (theoretical C 6 H 3 N 9 LiBr). Electron energy loss spectra (EELS) conrm the presence of carbon, nitrogen, lithium, and bromine in PTI-LiBr.…”

“…The unit-cell of PTI-LiBr has been described in great detail, 18,25,26 and it serves as point of reference for the structure refinement and solution of PTI-IF. We obtained a unit-cell for PTI-IF using powder X-ray diffraction (PXRD) (Figure 1, a), convergent beam electron diffraction (CBED) (Figure 1, d), and structural optimization by density functional theory (DFT) (Figure 1, b).…”