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Density functional theory study on water–gas-shift reaction over molybdenum disulfide

Paper ID Volume ID Publish Year Pages File Format Full-Text
42608 45933 2009 9 PDF Available
Title
Density functional theory study on water–gas-shift reaction over molybdenum disulfide
Abstract

Density functional theory calculations have been carried out to investigate the adsorption of reaction intermediates appearing during water–gas-shift reaction at the sulfur covered MoS2 (1 0 0) surfaces, Mo-termination with 37.5% S coverage and S-termination with 50% S coverage using periodic slabs. The pathway for water–gas-shift reaction on both terminations has been carefully studied where the most favorable reaction path precedes the redox mechanism, namely the reaction takes place as follows: CO + H2O → CO + OH + H → CO + O + 2H → CO2 + H2. The most likely reaction candidates for the formate species HCOO formation is the surface CO2 reaction with H as a side reaction of CO2 desorption on S-termination with 50% S coverage. The formed HCOO species will react further with adsorbed hydrogen yielding H2COO followed by breaking its C–O bond to form the surface CH2O and O species.

Graphical abstractDensity functional theory calculations have been employed to investigate the water–gas-shift reaction mechanisms at sulfur covered MoS2 (1 0 0) surfaces using periodic slabs. The most favorable reaction path on both terminations precedes the redox mechanism, namely the reaction takes place as follows: CO + H2O → CO + OH + H → CO + O + 2H → CO2 + H2.Figure optionsDownload full-size imageDownload as PowerPoint slide

Keywords
Water–gas-shift reaction; Molybdenum disulfide; DFT studies
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Density functional theory study on water–gas-shift reaction over molybdenum disulfide
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Publisher
Database: Elsevier - ScienceDirect
Journal: Applied Catalysis A: General - Volume 365, Issue 1, 15 August 2009, Pages 62–70
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
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