Theoretical Systematic investigation as a Strategic Tool for the design of more efficient pure and doped MoS2 catalysts for CO2 Electroreduction

Abstract

The development of efficient technologies that allow the use of CO${}_2$ as a raw material for the synthesis of high value-added products is extremely important. Electrochemical methods are being considered promising. To assist in the planning of more efficient electrocatalysts, this work investigated, through DFT calculations, the structure and properties of pure MoS${}_2$ and doped with various elements. The results obtained indicate that doping with Nb or Ti elements provides a greater reduction in the work function of MoS${}_2$. The lower the material’s work function, the higher the reaction current density and the better the material’s performance as an electrocatalyst. Furthermore, the formation energies of the COOH${}^{\ast }$ and CHO${}^{\ast }$ intermediates in MoS${}_2$ doped with Nb or Ti are more stable than those of the CO${}^{\ast }$ intermediate. The high stability of the binding energy of the CO* intermediate in relation to other intermediates represents a limitation for the catalytic efficiency.