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

Paper ID Volume ID Publish Year Pages File Format Full-Text
49664 46759 2014 6 PDF Available
Title
Effects of potassium doping on CO hydrogenation over MoS2 catalysts: A first-principles investigation
Abstract

•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.

Keywords
CO hydrogenation; MoS2 catalyst; Alkali metal; Promotion; Density functional theory
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Effects of potassium doping on CO hydrogenation over MoS2 catalysts: A first-principles investigation
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Communications - Volume 52, 5 July 2014, Pages 92–97
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
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Price was $35.95
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