Toxic gases emitted by industries and vehicles cause environmental pollution and pose significant health risks which are becoming increasingly dangerous. Therefore, the detection of the toxic gases is crucial. The development of gas sensors with high sensitivity and fast response based on nanomaterials has garnered significant interest. In this work, we studied the adsorption behavior of B9− wheel structures of pristine and nitrogen functionalized borophene quantum dots for major hazardous environmental gases, such as NO2, CO2, CO, and NH3. The self-consistent-charge density-functional tight-binding method (SCC-DFTB) method was performed to investigate structural geometries, the most favorable adsorption sites, charge transfer, total densities of states, and electronic properties of the structures before and after adsorption of the gas molecules. Based on calculated results, it was found that the interaction between the borophene quantum dots and the gas molecules was chemisorption. The functionalized nitrogen atom contributed to impurity states, leading to higher adsorption energies of the functionalized borophene quantum dots compared to the pristine ones. Total densities of states revealed insights into electronic properties of gas molecules adsorbed on borophene quantum dots. The nitrogen-doped borophene quantum dots demonstrated excellent performance as a sensing material for hazardous environmental gases, especially CO2.
Researchers are developing new sensors to detect harmful gases released by industries and vehicles, which can cause pollution and health problems. They are using tiny particles called borophene quantum dots to improve the sensitivity and speed of these sensors.
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In summary, these nitrogen-doped borophene quantum dots are very promising for creating highly effective gas sensors, which can help monitor and reduce pollution.
