Maryam Samanian

Shiraz University, Iran

A novel Carbon Dioxide Capture Based on Co-Decorated Molybdenum Disulfide: Boosting Efficiency of Porous 2D Material

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Biography

I am Maryam Samanian holding a Ph.D. in Physical Chemistry from Shiraz University, Iran, and a master's degree in the same field and university. I’m searching precisely for the surface chemistry and interfacial phenomenon as well as properties and applications of 2D-materials.

Abstract

Abstract. Stable and efficient conversion of CO2 into useful products provides a desirable path towards achieving green fuel. In this study, the electronic and structural properties of cobalt (Co) transition metal doped over the porous-molybdenum disulfide (P-MoS2) surface toward carbon dioxide (CO2) adsorption were studied using the D3-corrected density functional theory (DFT-D3) method. Results confirm that there is three most stable site for Co decoration over P-MoS2 with a maximum number of adsorbed CO2 molecules in each Co atoms molecule. Co atom intends to bind to P-MoS2 surface as a single, double, and quadric atoms (double sides) 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. This thin-layer 2D 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 applications based on gas sensing too.

Keywords: Carbon dioxide capture; Cobalt transition metal; DFT Calculations; First-principle calculation; 2-D Molybdenum disulfide; Porous P-MoS2