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Title: First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on Mo 6 S 8 clusters: activity/selectivity of different promoters

Abstract

A large fraction of the global natural gas reserves is in the form of sour gas, i.e. contains hydrogen sulfide (H 2 S) and carbon dioxide (CO 2 ), and needs to be sweetened before utilization.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [1]; ORCiD logo [2]
  1. Department of Physics, Chalmers University of Technology, 412 96 Gothenburg, Sweden
  2. Department of Chemical and Biomolecular Engineering, Lehigh University, Bethlehem, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1545940
Grant/Contract Number:  
SC0012577
Resource Type:
Published Article
Journal Name:
Catalysis Science & Technology
Additional Journal Information:
Journal Name: Catalysis Science & Technology; Journal ID: ISSN 2044-4753
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Arvidsson, Adam A., Taifan, William, Hellman, Anders, and Baltrusaitis, Jonas. First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on Mo 6 S 8 clusters: activity/selectivity of different promoters. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CY00375D.
Arvidsson, Adam A., Taifan, William, Hellman, Anders, & Baltrusaitis, Jonas. First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on Mo 6 S 8 clusters: activity/selectivity of different promoters. United Kingdom. doi:10.1039/C9CY00375D.
Arvidsson, Adam A., Taifan, William, Hellman, Anders, and Baltrusaitis, Jonas. Tue . "First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on Mo 6 S 8 clusters: activity/selectivity of different promoters". United Kingdom. doi:10.1039/C9CY00375D.
@article{osti_1545940,
title = {First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on Mo 6 S 8 clusters: activity/selectivity of different promoters},
author = {Arvidsson, Adam A. and Taifan, William and Hellman, Anders and Baltrusaitis, Jonas},
abstractNote = {A large fraction of the global natural gas reserves is in the form of sour gas, i.e. contains hydrogen sulfide (H 2 S) and carbon dioxide (CO 2 ), and needs to be sweetened before utilization.},
doi = {10.1039/C9CY00375D},
journal = {Catalysis Science & Technology},
number = ,
volume = ,
place = {United Kingdom},
year = {2019},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9CY00375D

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994