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Density functional theory calculations were performed to explore the interaction of gas molecules, including SO2 and SO3 with Na-functionalized C3B monolayers. Firstly, the electronic and geometric properties of Na-adsorbed C3B monolayers were examined to search for the most stable metal functionalized C3B based systems. The Na adatoms prefer the hollow site of the C-hexagon of C3B monolayer. Based on the charge density difference calculations, the electronic densities were depleted on the adsorbed Na metals. Thus, the adsorbed Na metals behave as charge donors. Contrary to the pure C3B monolayer with semiconducting property, the Na-adsorbed systems represent metallic character. The considered SO2 and SO3 gas molecules were adsorbed on the metal site of Na-functionalized C3B nanosheets through weak chemical bonds, which indicates the promising media for gas sensing and adsorption. The effects of van der Waals (vdW) interactions were taken into account for the adsorption of gas molecules on the considered C3B sheets. Thus, our results showed that Na-functionalized C3B sheet is a suitable material for gas sensing in the environment.

In this study, nanocubes KTaO3–reduced graphene oxide (rGO–KTaO3) photocatalysts were synthesized by a facile hydrothermal method. Different technical methods were carried out to characterize the as-prepared compounds. UV–Vis spectra show that the absorption sideband of the complexes red-shift to visible light region, which enhances the light utilization. Meanwhile, X-ray photoelectron spectroscopy (XPS) reveals that the graphene oxide (GO) in the composite has been partially reduced, leading to more effective electron transport and thus improving the photocatalytic efficiency. Furthermore, photocatalytic degradation efficiency of Methylene blue (MB) and Rhodamine B (RhB) in the presence of rGO–KTaO3 reaches 96% and 98%, which is 10 times of that of KTaO3. The synthesized rGO-KTaO3 has good photocatalytic properties. Moreover, the stability of this photocatalyst is particularly excellent. The detailed mechanism of photocatalysis has been carefully discussed in the article.