Insights into the mechanistic CO2 conversion to methanol on single Ru atom anchored on MoS2 monolayer

Single atom catalysts (SACs) have received great attention due to their promising catalytic activity and sustainability. In this regard, the catalytic activity toward CO2 conversion reaction can be efficiently improved by the addition of single transition metal anchored on the 2D MoS2 monolayer. In this work, we explore the potential utilization of Ru@MoS2 as a promising SAC for the CO2 reduction reaction (CO2RR) by using first principles simulations. The stability of the so-formed SAC was evaluated in terms of binding energy, and the reaction paths leading to the production of CO and methanol was investigated. Our results show the great potential of Ru@MoS2 as SAC for the CO2 conversion to methanol as the main product, and contribute to shed light on the complex reaction mechanism aiming at the development of more efficient catalytic systems.

Automated summary

Single atom catalysts (SACs) have gained significant attention for their potential in catalysis and sustainability. This study investigates the potential utilization of Ru@MoS2 as a promising SAC for CO2 reduction reaction (CO2RR) through first principles simulations. The stability of Ru@MoS2 and the reaction paths leading to the production of CO and methanol were evaluated. The results highlight the potential of Ru@MoS2 as a highly efficient catalyst for converting CO2 to methanol, providing insights into the complex reaction mechanism for the development of improved catalytic systems.