Capturing Carbon Dioxide by Co-Decorated Molybdenum Disulfide: Boosting Efficiency Achievement of a Porous Two-Dimensional Nanomaterial via DFT Study

Stable and efficient conversion of carbon dioxide (CO2) into useful products provides a desirable path toward achieving green fuel. Accurate sensing of CO2 capacity is also desired and can be reached as a result of conversion or adsorption. In this study, the electronic and structural properties of cobalt (Co) transition metal doped over the two-dimensional (2D) porous molybdenum disulfide (P-MoS2) surface toward CO2 adsorption were studied using the D3-corrected density functional theory (DFT-D3) method. Results confirm that there are three most stable sites for Co decoration over P-MoS2, having led to a maximum number of CO2 molecules each adsorbed on a Co atom. The Co atom intends to bind to the P-MoS2 surface as a single, double, and double-sided catalyst. The Co binding capacity and CO2 adsorption ability on the Co/P-MoS2 including the most stable CO2 possible structure were investigated. This work demonstrates maximizing CO2 capture by providing the possibility of CO2 adsorption on a double-sided Co-decorated P-MoS2. Therefore, thin-layer two-dimensional catalyst has great potential for CO2 capture and storage. The charge transfer in the process of CO2 adsorption complexation on Co/P-MoS2 is high and encourages the development of high-quality 2D materials for well-organized gas sensing applications.