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

Autor:	Shawn M. Kathmann, Amity Andersen, Michael A. Lilga, Karl O. Albrecht, Donghai Mei, Richard T. Hallen
Rok vydání:	2014
Předmět:	Process Chemistry and Technology Potassium Doping Inorganic chemistry chemistry.chemical_element General Chemistry Alkali metal Catalysis Adsorption chemistry Reactivity (chemistry) Density functional theory Oxygenate
Zdroj:	Catalysis Communications. 52:92-97
ISSN:	1566-7367
DOI:	10.1016/j.catcom.2014.02.011
Popis:	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 K O and K C bonding. DFT results show that K-doping promotes the C C 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ad9cc81e42a90d7a5fa630316cbcf6bf https://doi.org/10.1016/j.catcom.2014.02.011 Zobrazit plný text záznamu Full Text from ScienceDirect