Heterogeneous C16Zn8O8 nanocluster as a selective CO/NO nanosensor: computational investigation

Abstract

Density functional theory (DFT) calculations were employed to investigate the effects of adsorption of toxic carbon monoxide (CO) and nitrogen monoxide (NO) molecules on heterogeneous C 16 Zn 8 O 8 nanocage. A detailed analysis of the energetic, geometry, and electronic structure of various CO and NO adsorptions on the cluster surface was performed. It has been shown that CO molecule was adsorbed on the surface of the cluster resulting in more stable complex system, while NO molecule adsorption led to less stable system. These processes also changed the electronic properties of the cluster by reducing the HOMO/LUMO energy gap after adsorption process. Since this phenomenon led to an increment in the electrical conductivity of the cluster at a definite temperature, the C 16 Zn 8 O 8 was transformed to a stronger semiconductor substance upon the CO and NO adsorption. We believe that this research may be helpful in the several fields study such as sensor and catalyst investigation.

Evaluation of the Adsorptive Potential of Zeolite Volcanic Tuff in Single and Binary Aqueous Solutions of the Basic Blue 41 Cationic Dye

“…At low pH values a competitive inhibition arises between increasing [H 3 O + ] levels and dye cations, while chromophores became susceptible to degradation in highly alkaline media [21] . In a similar way, BB‐41 dye starts to lose its stability at pH higher than 10 when 120 mg L −1 solutions were employed.…”