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Reaction mechanism ...
Reaction mechanism for methane-to-methanol in CU-SSZ-13: First-principles study of the Z 2 [Cu 2 O] and Z 2 [Cu 2 oh] motifs
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- Engedahl, Unni, 1990 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Arvidsson, Adam, 1990 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Grönbeck, Henrik, 1966 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Hellman, Anders, 1974 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2020-12-25
- 2021
- Engelska.
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Ingår i: Catalysts. - : MDPI AG. - 2073-4344. ; 11:1, s. 1-12
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https://research.cha... (primary) (free)
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https://www.mdpi.com...
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https://doi.org/10.3...
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Abstract
Ämnesord
Stäng
- As transportation continues to increase world-wide, there is a need for more efficient utilization of fossil fuel. One possibility is direct conversion of the solution gas bi-product CH4 into an energy-rich, easily usable liquid fuel such as CH3OH. However, new catalytic materials to facilitate the methane-to-methanol reaction are needed. Using density functional calculations, the partial oxidation of methane is investigated over the small-pore copper-exchanged zeolite SSZ-13. The reaction pathway is identified and the energy landscape elucidated over the proposed motifs Z2 [Cu2O] and Z2 [Cu2OH]. It is shown that the Z2[Cu2O] motif has an exergonic reaction path, provided water is added as a solvent for the desorption step. However, a micro-kinetic model shows that neither Z2 [Cu2O] nor Z2 [Cu2OH] has any notable activity under the reaction conditions. These findings highlight the importance of the detailed structure of the active site and that the most stable motif is not necessarily the most active.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Kemiteknik -- Kemiska processer (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Chemical Engineering -- Chemical Process Engineering (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Industriell bioteknik -- Biokatalys och enzymteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Industrial Biotechnology -- Biocatalysis and Enzyme Technology (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
Nyckelord
- Direct conversion
- Micro-kinetic model
- DFT
- Small-pore zeolite
- Methane-to-methanol
- Chabazite
- Copper
- SSZ-13
- Reaction mechanism
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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