RESUMEN
CONTEXT: Phographene and its family member structures are of the newly proposed semiconductors for detection of chemicals. That is, in this project, the potential of using α-phographene (α-POG) both for adsorption and detection of five types of the most important air pollutant gases containing SO2, AsH3, CF3H, NO2, and CO2 species were investigated. The results of the time dependent density functional theory (TD-DFT) calculations indicate that during the adsorption of NO2, and SO2 by the sorbent, big redshifts occur (up to 866.2 nm, and 936.5, respectively) resulting in considerable changes in the orbitals and the electronic structures of the systems. Moreover, the results of the thermodynamic calculations reveal that α-POG could selectively adsorb SO2, NO2, and AsH3 gases (with different orders), but it could not adsorb the two other gases.Finally, the outcome of the band gap calculations shows that between all mentioned gases, α-POG could selectively detect the presence of SO2, and then NO2; while, this nanosheet could not sense the existence of AsH3, CF3H, or CO2 gases. METHODS: All of the calculations were carried out by using the Gaussian 03 quantum chemical package. In addition, the physiochemical parameters were extracted from the output files for further calculations. Studies on all saddle points and the following calculations were performed applying the B3LYP/6-311g(d,p) level of theory.
RESUMEN
This research focused on synthesizing a CdIn2Se4@Ch nanocomposite by doping CdIn2Se4 into chitosan using a photolysis assisted ultrasonic process. The aim was to enhance the photodegradation efficiency of ofloxacin and 2,4-dichlorophenoxyacetic acid under sunlight. The synthesized CdIn2Se4@Ch nanocomposite was investigated via different techniques, including XRD, XPS, FTIR, TEM, DSC, TGA, UV-Vis and PL. The study also investigated the influence of various reaction parameters, including the effects of inorganic and organic ions. The synthesized nanocomposite demonstrated exceptional efficiency, achieving 86â¯% and 95â¯% removal rates, with corresponding rate constants of 0.025 and 0.047â¯min-1. This performance surpasses that of CdIn2Se4 by approximately 1.35 and 2.25 times, respectively. The values of COD were decreased to 78 and 86â¯% for ofloxacin and 2,4-dichlorophenoxyacetic, while the TOC values decreased to 71 and 84â¯%, respectively, from their premier values. The improvement in performance is associated with the introduction of CdIn2Se4 into chitosan, resulting in the self-integration of Cd into the catalyst. This creates a localized accumulation point for electrons, enhancing the efficiency of charge separation and further reducing the surface charge of chitosan. Experimental evidence suggests that superoxide and hydroxyl radicals play a significant role in the photodegradation of pollutants. Additionally, the nanocomposite exhibits excellent stability and can be reused up to five times, indicating remarkable stability and reusability of the developed photocatalyst.
