Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2 Reduction

Linear scaling relations between reaction intermediates pose a fundamental limitation to the CO2 reduction activity of transi- tion-metal catalysts. To design improved catalysts, we propose to break these scaling relations by binding key reaction inter- mediates to different sites. Using density functional theory, we demonstrate this principle in the active edge sites in MoS2, MoSe2, and Ni-doped MoS2. These edges show the uniqueproperty of selectively binding COOH and CHO to bridging S or Se atoms and CO to the metal atom. DFT calculations sug- gest a significant improvement in CO2 reduction activity over the transition metals. Our results point to the broader applica- tion of the active edge sites of transition-metal dichalcoge- nides in complex electrochemical processes.