Effects of potassium doping on CO hydrogenation over MoS2 catalysts: A first-principles investigation

•K doping into the MoS2(100) catalyst enhances CO adsorption.•K doping promotes the CC coupling step (H2C + CO) forming H2CCO intermediate.•Different reaction routes toward H2CCO on Mo and S edges are identified.

The effects of potassium (K) doping on the reactivity of CO hydrogenation over MoS2(100) catalysts are investigated using periodic density functional theory (DFT) calculations. The surface doped K species enhances the CO adsorption by providing both KO and KC bonding. DFT results show that K-doping promotes the CC coupling step forming the H2CCO precursor that leads to the formation of mixed higher C2 + oxygenates. Different reaction routes for CO hydrogenation on the Mo and the S edges over MoS2(100) catalysts are identified.