Highly efficient MoS/WS heterojunctions for the CO reduction reaction: strong electronic transmission.

Transition metal dichalcogenides (TMDs) possess several advantages, such as high conductivity, stable structure, and low cost, making them promising catalysts for carbon dioxide electroreduction. However, the high overpotential and the desorption characteristics of the reaction products during the reduction of carbon dioxide present significant challenges in the field of catalysis. In this study, we have further enhanced the catalytic activity of the original WS structure by constructing a heterojunction. We systematically investigate the catalytic activity of MoS/WS heterojunctions supported by transition metals using density functional theory (DFT) calculations. The findings of this study are as follows: (1) the unique multiphase structure enhances the catalytic performance for CO reduction. (2) After constructing the MoS/WS heterojunction, the electronic properties and conductivity of the heterojunction can be significantly enhanced, thereby facilitating the catalytic reduction of carbon dioxide. The Cu loading on the Cu@MoS/WS heterojunction significantly reduces the overpotential, with a very low limit potential of -0.58 V. The adsorption behavior of CO on the Cu@MoS/WS heterojunction was evaluated using adsorption energy, desorption energy, and density of states (DOS). The appropriate interaction between CO and Cu@ MoS/WS promotes the reduction of CO to CO and facilitates smooth desorption of CO, demonstrating a strong catalytic effect on the CO reduction reaction (CORR). Therefore, it can be seen that Cu@MoS/WS may be considered as potential single-atom catalysts (SACs) for CO reduction electrocatalysts. Finally, it is hoped that our results will provide theoretical support for the development of efficient CO reduction catalysts.