Platinum Atom-Functionalized Carbon Nanotubes as Efficient Sensors for CO and CO2: A Theoretical Investigation

This study presents a theoretical investigation of platinum-modified single-wall carbon nanotubes (SWCNTs) of types (6.0) and (6.6) for their potential application as gas sensor materials. Quantum chemical calculations using density functional theory (DFT) were performed to evaluate the interaction mechanisms with carbon monoxide (CO) and carbon dioxide (CO2) molecules. The results revealed that pristine SWCNTs exhibit weak and unstable interactions with CO and CO2, indicating limited sensing capabilities. However, the modification with platinum atoms significantly enhanced their adsorption properties. The most energetically favorable configuration was found when the platinum atom was located at the center of a C–C bond on the SWCNT surface, ensuring the stability of the metal-functionalized system. The Pt-modified SWCNTs exhibited stable sorption interactions with CO and CO2, characterized by weak van der Waals forces, enabling the reusability of the sensor without contamination. Additionally, the adsorption of these gas molecules induced changes in the band gap of the nanocomposite system, indicating a variation in conductivity upon gas exposure. The distinct band gap changes for the CO and CO2 adsorption suggest the selectivity of the sensor towards each gas. Overall, the results demonstrate that platinum modification effectively enhances the sensing performance of SWCNTs, paving the way for the development of highly sensitive and selective nanosensors for CO and CO2 detection based on changes in electronic properties upon gas adsorption.