Utilizing Data Mining for the Synthesis of Functionalized Tungsten Oxide with Enhanced Oxygen Vacancies for Highly Sensitive Detection of Triethylamine

Abstract

The optimal combination of metal ions and ligands for sensing materials was estimated by using a data-driven model developed in this research. This model utilized advanced computational algorithms and a data set of 100,000 literature pieces. The semiconductor metal oxide (SMO) that is most suitable for detecting triethylamine (TEA) with the highest probability was identified by using the Word2vec model, which employed the maximum likelihood method. The loss function of the probability distribution was minimized in this process. Based on the analysis, a novel hierarchical nanostructured tungsten-based coordination with 2,5-dihydroxyterephthalic acid (W-DHTA) was synthesized. This synthesis involved a postsynthetic hydrothermal treatment (psHT) and the self-assembly of tungsten oxide nanorods. The tungsten oxide nanorods had a significant number of oxygen vacancies. Various techniques were used to characterize the synthesized material, and its sensing performance toward volatile organic compound (VOC) gases was evaluated. The results showed that the functionalized tungsten oxide exhibited an exceptionally high sensitivity and selectivity toward TEA gas. Even in a highly disturbed environment, the detection limit for TEA gas was as low as 40 parts per billion (ppb). Furthermore, our findings suggest that the control of oxygen vacancies in sensing materials plays a crucial role in enhancing the sensitivity and selectivity of gas sensors. This approach was supported by the utilization of density functional theory (DFT) computation and machine learning algorithms to assess and analyze the performance of sensor devices, providing a highly efficient and universally applicable research methodology for the development and design of next-generation functional materials.