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Mechanism of thiophene hydrodesulfurization on clean/sulfided β-Mo2C(0 0 1) based on density functional theory—cis- and trans-2-Butene formation at the initial stage

Paper ID Volume ID Publish Year Pages File Format Full-Text
43264 45960 2008 9 PDF Available
Title
Mechanism of thiophene hydrodesulfurization on clean/sulfided β-Mo2C(0 0 1) based on density functional theory—cis- and trans-2-Butene formation at the initial stage
Abstract

The mechanism of thiophene hydrodesulfurization (HDS) on clean/sulfided β-Mo2C(0 0 1) slabs was studied based on density functional theory (DFT) calculations with different thiophene configurations. Self-consistent, gradient-corrected, periodic DFT calculations were performed. The η5-configuration of thiophene on the Mo atom of Mo carbide preferred the η1-configuration of the adsorption of the thiophene sulfur atom and induced the subsequent scission of the C–S bonds. The addition of hydrogen atoms to the adsorbed C4 species led to the formation of trans-2-butene and S–Mo bonding on the clean β-Mo2C(0 0 1) slab, while cis-2-butene was formed as a result of hydrogen addition on the sulfided β-Mo2C(0 0 1) slab. The difference between the formation of trans-2-butene for the β-Mo2C(0 0 1) slab and cis-2-butene for the sulfided β-Mo2C(0 0 1) was discussed.

Graphical abstractThe mechanism of thiophene hydrodesulfurization (HDS) on clean/sulfided β-Mo2C(0 0 1) slabs was studied based on density functional theory (DFT) calculations with different thiophene configurations. Self-consistent, gradient-corrected, periodic DFT calculations were performed. The η5-configuration of thiophene on the Mo atom of Mo carbide preferred the η1-configuration of the adsorption of the thiophene sulfur atom and induced the subsequent scission of the C–S bonds. The addition of hydrogen atoms to the adsorbed C4 species led to the formation of trans-2-butene and S–Mo bonding on the clean β-Mo2C(0 0 1) slab, while cis-2-butene was formed as a result of hydrogen addition on the sulfided β-Mo2C(0 0 1) slab. The difference between the formation of trans-2-butene for the β-Mo2C(0 0 1) slab and cis-2-butene for the sulfided β-Mo2C(0 0 1) was discussed.Figure optionsDownload full-size imageDownload as PowerPoint slide

Keywords
Density functional theory; Adsorption; η5-Configuration; Hydrodesulfurization; trans- or cis-2-Butene; Molybdenum carbide; Sulfide; Thiophene
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Mechanism of thiophene hydrodesulfurization on clean/sulfided β-Mo2C(0 0 1) based on density functional theory—cis- and trans-2-Butene formation at the initial stage
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Publisher
Database: Elsevier - ScienceDirect
Journal: Applied Catalysis A: General - Volume 343, Issues 1–2, 1 July 2008, Pages 95–103
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
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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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