Investigation the sensing behavior of pristine and Ti-doped C2N monolayer toward H2S gas

Abstract

As a group of chemicals and air contaminants, volatile organic compounds or VOCs have a threatening impact upon the ecological environment and the human well-being. One of the encouraging technologies to enrich, separate and use VOCs is their adsorption. Within this study, density functional theory (DFT) computations were undertaken for inspecting how the molecules of VOCs were adsorbed on the pure C2N monolayer (P-C2NML) and the Ti-doped C2N monolayer (T- C2NML) since its specific surface is large and it has a porous structure. The results revealed that the hydrogen sulfide (H2S) molecule could be adsorbed on the P-C2NML with a weak energy of adsorption. However, this adsorption ability could be enhanced by forming a chemical bond which is strong. The best adsorption capacity (AC) for the H2S molecule on the T-C2NML surface with adsorption energy of − 1.987 eV was larger compared with that of the P-C2NML. Moreover, the results of electronic distribution and DOS analysis revealed that doped Ti acted as a bridge between the H2S molecule and the C2NML and strengthen the interaction between them, which can substantially improve the AC. Hence, the T-C2NML can be considered an encouraging adsorbent to enrich and use VOCs.