Speaker
Description
Greenhouse gas emissions, such as carbon dioxide and nitrous oxide, released during the combustion of fossil fuels, have been strongly linked to climate change effects, including prolonged droughts, floods, and intense heat waves, that can lead to diseases such as stroke and cardiovascular disorders. This connection has driven extensive research into toxic gas sensing and capturing, aiming to mitigate diseases resulting from gases emitted by fossil fuel combustion and other activities like mining. Consequently, the development of high-performance gas sensing devices is crucial to enhance the efficiency of capturing and sensing toxic gases. In this regard, monolayers of transitional metal carbo-charcogenide (TMCC), such as Nb₂Se₂C, with their unique and novel properties, are identified as promising candidates for use as additives in sensor devices.
In this study, we used density functional theory (DFT) implemented in the Quantum ESPRESSO code to investigate the adsorption mechanisms of CO₂ and CO on monolayer Nb₂Se₂C, aiming to enhance capturing and sensing efficiency while assessing the material’s thermodynamic and structural stability. The adsorption systems of CO₂ and CO on monolayer Nb₂Se₂C were systematically optimized, followed by comprehensive calculations of all gas sensing properties. The results revealed that monolayer Nb₂Se₂C exhibits excellent adsorption capabilities for both CO₂ and CO, with relatively high charge density distributions. These values indicate that monolayer Nb₂Se₂C can significantly accelerate adsorption and diffusion mechanisms. Moreover, the low diffusion energy barriers for the adsorbates demonstrate that CO₂ and CO can easily migrate to the most stable sites, contributing to system stabilization. Importantly, post-adsorption analyses confirm that the electronic conductivity of monolayer Nb₂Se₂C is preserved, which is highly desirable for efficient gas sensors. Collectively, these findings suggest that monolayer Nb₂Se₂C is a promising candidate for facilitating efficient toxic gas sensing devices, offering both high catalytic activity and robust structural properties.