Exploration of multifunctional gas Opto-sensing material of oxidic tubular g-C3N4: Density functional theory

Abstract

In recent, though lots of gas opto-sensing materials have been developed to detect toxic gases, the degradation of toxic gases quantitatively still cannot be separated from catalysts, a new type of opto-sensing material needs to be developed for realizing the dual-functions of quantitative detection and cyclic degradation. For this purpose, an armchair oxidic T-g-C3N4 and its cyclic detection process for CO gas were designed with the aid of density functional theory. During this cyclic process, the detection and degradation functions were realized by the disappearing absorption peak near 550 nm (green light) and the transformation of nontoxic CO2 gas; the cyclic function was realized by supplying O atom to T-g-C3N4 by virtue of NO2 gas; the quantitative detection function was estimated based on the fitted linear relationship between the number of degraded CO molecule and the reduced absorption peak area in the range of 470 to 800 nm. This strategy will be applied to devise more multifunctional gas opto-sensing materials for specific gas molecules.