Carbon Dioxide Reduction on Transition Metal Dichalcogenides with Ni and Cu Edge Doping: A Density-Functional Theory Study

Transition-metal dichalcogenides (TMDs) have promising properties for their use as catalysts of CO2 reduction to methane via the Sabatier reaction. In this article we use density-functional theory calculations to gain insight into the energetics of this reaction for Mo/W-based and S/Se-based TMDs with non-, Ni- and Cu-doping. We show that sulfur-based TMDs with Ni/Cu doping exhibit better indicators for catalytic performance of the CO2 reduction reaction than non-doped and doped TMDs without active sites. In addition, the role of the transition metal was found to a much smaller influence in the reaction than the role of the chalcogen and dopant atoms, which influence the bonding strength and type, respectively.

Automated summary

In this article, density-functional theory calculations are used to study the energetics of CO2 reduction to methane via the Sabatier reaction on sulfur-based transition-metal dichalcogenides (TMDs) with non-, Ni- and Cu-doping. It is found that sulfur-based TMDs with Ni/Cu doping exhibit better indicators for catalytic performance of the CO2 reduction reaction compared to non-doped and doped TMDs without active sites. Furthermore, the role of the chalcogen and dopant atoms in influencing bonding strength and type is found to have a much bigger influence on the reaction than the transition metal.