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The effects of potassium (K) doping on the reactivity of CO hydrogenation over MoS 2 (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 H 2 CCO precursor that leads to the formation...
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