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

The direct catalytic reduction of nitric oxide (NO) by carbon monoxide (CO) to form harmless N-2 and CO2 is an ideal strategy to simultaneously remove both these hazardous gases. To investigate the feasibility of using graphitic carbon nitride/titanium dioxide (g-C3N4/TiO2) to catalyze the NO reduction by CO, we systematically explore the effect of the interfacial coupling between g-C3N4 and TiO2 on the photo-induced carrier separation, the light absorption, and the surface reaction for the NO reduction by using density functional theory. The g-C3N4/TiO2 is predicted to have a better photocatalytic activity for NO reduction than g-C3N4, due to the enhanced light absorption intensity and the accelerated separation of the photo excited electron-hole pairs. By comparing the reaction routes on g-C3N4/TiO2 and g-C3N4, the results indicate that the introduction of TiO2 can keep the surface reaction process intact with the NO dissociation (N2O formation) being the rate-determining (crucial) step. Moreover, TiO2 can facilitate the desorption of NO reduction products, avoiding the deactivation of g-C3N4. This work shows that the composition of TiO2 into g-C3N4 provides a promising catalyst in NO reduction by CO. (C) 2021 Elsevier Inc. All rights reserved.