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

• Published in: Catalysis communications Vol. 52; pp. 92 - 97
• Main Authors: Andersen, Amity, Kathmann, Shawn M., Lilga, Michael A., Albrecht, Karl O., Hallen, Richard T., Mei, Donghai
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.07.2014
• Subjects: Alkali metal; CO hydrogenation; Density functional theory; MoS2 catalyst; Promotion; MoS2 catalyst; Density functional theory; Alkali metal; Promotion; CO hydrogenation
• ISSN: 1566-7367; 1873-3905
• DOI: 10.1016/j.catcom.2014.02.011

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. •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.