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

Taifan, William; Arvidsson, Adam A.; Nelson, Eric; Hellman, Anders; Baltrusaitis, Jonas

doi:10.1039/C7CY00857K

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

Journal Article · Sun Jan 01 00:00:00 EST 2017 · Catalysis Science and Technology

DOI:https://doi.org/10.1039/C7CY00857K· OSTI ID:1389039

Taifan, William ^[1];

^[2]; Nelson, Eric ^[1];

^[2];

^[1]

Department of Chemical and Biomolecular Engineering; Lehigh University; Bethlehem; USA
Department of Physics; Chalmers University of Technology; SE-421 96 Göteborg; Sweden

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0012577

OSTI ID:: 1389039

Journal Information:: Catalysis Science and Technology, Vol. 7, 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; ISSN 2044-4753

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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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

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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