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Title: CH 4 and H 2 S reforming to CH 3 SH and H 2 catalyzed by metal-promoted Mo 6 S 8 clusters: a first-principles micro-kinetic study

Abstract

Density Functional Theory (DFT) and microkinetic modelling of CH 4and H 2S reactions to form CH 3SH and H 2as a first step in elucidating complex pathways in oxygen-free sour gas reforming was performed.

Authors:
 [1]; ORCiD logo [2];  [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Department of Chemical and Biomolecular Engineering; Lehigh University; Bethlehem; USA
  2. Department of Physics; Chalmers University of Technology; SE-421 96 Göteborg; Sweden
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1389039
DOE Contract Number:  
SC0012577
Resource Type:
Journal Article
Journal Name:
Catalysis Science and Technology
Additional Journal Information:
Journal Volume: 7; Journal Issue: 16; Related Information: UNCAGE-ME partners with Georgia Institute of Technology (lead); Lehigh University; Oak Ridge National Laboratory; University of Alabama; University of Florida; University of Wisconsin; Washington University in St. Louis; Journal ID: ISSN 2044-4753
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), defects, membrane, carbon capture, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Taifan, William, Arvidsson, Adam A., Nelson, Eric, Hellman, Anders, and Baltrusaitis, Jonas. CH 4 and H 2 S reforming to CH 3 SH and H 2 catalyzed by metal-promoted Mo 6 S 8 clusters: a first-principles micro-kinetic study. United States: N. p., 2017. Web. doi:10.1039/C7CY00857K.
Taifan, William, Arvidsson, Adam A., Nelson, Eric, Hellman, Anders, & Baltrusaitis, Jonas. CH 4 and H 2 S reforming to CH 3 SH and H 2 catalyzed by metal-promoted Mo 6 S 8 clusters: a first-principles micro-kinetic study. United States. doi:10.1039/C7CY00857K.
Taifan, William, Arvidsson, Adam A., Nelson, Eric, Hellman, Anders, and Baltrusaitis, Jonas. Sun . "CH 4 and H 2 S reforming to CH 3 SH and H 2 catalyzed by metal-promoted Mo 6 S 8 clusters: a first-principles micro-kinetic study". United States. doi:10.1039/C7CY00857K.
@article{osti_1389039,
title = {CH 4 and H 2 S reforming to CH 3 SH and H 2 catalyzed by metal-promoted Mo 6 S 8 clusters: a first-principles micro-kinetic study},
author = {Taifan, William and Arvidsson, Adam A. and Nelson, Eric and Hellman, Anders and Baltrusaitis, Jonas},
abstractNote = {Density Functional Theory (DFT) and microkinetic modelling of CH4and H2S reactions to form CH3SH and H2as a first step in elucidating complex pathways in oxygen-free sour gas reforming was performed.},
doi = {10.1039/C7CY00857K},
journal = {Catalysis Science and Technology},
issn = {2044-4753},
number = 16,
volume = 7,
place = {United States},
year = {2017},
month = {1}
}

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